Package name: 2-[di(phenyl)methoxy]-N,N-dimethylethanamine

Package ID: 2697
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:18
Modified at 2016-09-03 23:10:18

Abstract

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score N/A

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:18 | Modified at 2016-09-03 23:10:18 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_023_1.itp 86b998697e02f071dfd0cbe8c2fe10fb0edfc415
Topology SAMPL4_023_1.prm 646f3cb56935ae019f4aa3f3a42290c884c8f4b4
Structure SAMPL4_023_1.pdb 8f6c8cbe2fd3736e6d8c1c1d14fea252d4d93fb9

Compound details
Ligand code 2PM
Molecule identifier 6E998A41363ACE8A
Displayed name 2-[di(phenyl)methoxy]-N,N-dimethylethanamine
Canonical IUPAC name 2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine
Formula C17H21NO
Molecular weight 255.36
Charge 0
Number of atoms 40
SMILES CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
PubChem CID 3100
CAS RN 58-73-1
Other names 2-[di(phenyl)methoxy]-N,N-dimethylethanamine • 2-[di(phenyl)methoxy]-N,N-dimethyl-ethanamine • 2-[di(phenyl)methoxy]ethyl-dimethyl-amine • 58-73-1 • Prestwick3_000065 • BSPBio_000249 • BSPBio_002219 • Spectrum5_000915 • NINDS_000368 • 2-benzhydryloxyethyl-N,N-dimethylammonium • 2-[(diphenylmethyl)oxy]-N,N-dimethylethanamine • nchembio747-comp18 • Diphenylhydramine • NSC665800 • KBioGR_001099 • ST024741 • SPBio_002170 • 2-(Benzhydryloxy)-N,N-dimethylethylamine • 2-(Diphenylmethoxy)-N,N-dimethylethylamine • 4-10-00-00125 (Beilstein Handbook Reference) • Alledryl • Allergical • Amidryl • Antistominum • Antomin • Automin • BRN 1914136 • Bagodryl • Baramine • Benachlor • Benadrin • Benapon • Benodin • Benodine • Benylan • Benzantine • Benzhydramine • Benzhydraminum • Benzhydril • Benzhydroamina • Betramin • CCRIS 1959 • DIPHENHYDRAMINE • Dabylen • Debendrin • Dermistina • Dermodrin • Desentol • Diabenyl • Diabylen • Dibondrin • Difedryl • Difenhidramina [INN-Spanish] • Difenhydramin • Difenidramina [Italian] • Dihidral • Dimedrol base • Diphantine • Diphenhydraminum [INN-Latin] • Drylistan • Dylamon • EINECS 200-396-7 • Etanautine • Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl- • Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl- • Ethylamine, N,N-dimethyl-2-(diphenylmethoxy)- • FAR 90X2 • HSDB 3066 • Histaxin • Hyadrine • Ibiodral • Medidryl • Mephadryl • N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine • N-(Benzhydryloksy-etylo)dwumetyloamina [Polish] • Nausen • Novamina • O-Benzhydryldimethylaminoethanol • PM 255 • Probedryl • S51 • Syntedril • alpha-(2-Dimethylaminoethoxy)diphenylmethane • beta-Dimethylamino-aethyl-benzhydryl-aether [German] • beta-Dimethylaminoethanol diphenylmethyl ether • beta-Dimethylaminoethylbenzhydrylether • NCGC00024414-04 • NCGC00015335-01 • NCI60_022782 • NCGC00024414-05 • Dimehydrinate • N,N-Dimethyl-2-(diphenylmethoxy)-ethylamine hydrochloride • Prestwick0_000065 • DivK1c_000368 • 2PM • DIPHENHYDRAMINE, ANTISTOMINUM, BENZHYDRAMINE • N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE • Spectrum_000980 • Spectrum3_000400 • Oprea1_254625 • NCI60_002916 • Prestwick1_000065 • BPBio1_000275 • Lopac0_000377 • Spectrum4_000520 • 147-24-0 (HYDROCHLORIDE) • 2-(Benzhydryloxy)-N,N-dimethylethylamine, hydrochloride • AIDS-018608 • AIDS018608 • Benadryl (hydrochloride) • KBioSS_001460 • Spectrum2_000961 • KBio1_000368 • KBio3_001439 • SPBio_000961 • KBio2_001460 • KBio2_004028 • KBio2_006596 • Lopac-D-3630 • Prestwick2_000065 • CAS-147-24-0 • NCGC00015335-02 • D00300 • Diphenhydramine (JP15/INN) • Restamin (TN) • IDI1_000368

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Jan Domanski
Email (hidden)
Source CGENFF Paramchem.org (https://cgenff.paramchem.org/)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

Actions
Documentation
Support

"Out Of Register Space (Ugh)" (Vi)