Package name: 2-methylpropan-2-amine

Package ID: 2060
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:41
Modified at 2016-09-03 23:08:41

Abstract

The topology was generated using MOL2FF.

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 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:08:41 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology NTB-neutral.itp 99e785d085ee3c720708ee65418d212431bfe699
Structure NTB-neutral.pdb 8488153c1a0f55834ccb488c4e49d2a14f46a81d

Compound details

Ligand code NTB
Molecule identifier 9423FC8B3E1E86B7
Displayed name 2-methylpropan-2-amine
Canonical IUPAC name 2-methylpropan-2-amine
Formula C4H11N
Molecular weight 73.14
Charge 0
Number of atoms 16
SMILES C(N)(C)(C)C
PubChem CID 6385
CAS RN 75-64-9
Other names 2-methylpropan-2-amine • tert-Butylamine • 75-64-9 • 94896-77-2 • Trimethylaminomethane • WLN: ZX1&1&1 • PROPANE,2-AMINO,2-METHYL • InChI=1/C4H11N/c1-4(2,3)5/h5H2,1-3H • B89205_ALDRICH • 1,1-Dimethylethanamine • 2-Amino-2-methylpropane • 2-Aminoisobutane • 2-METHYL-2-PROPANAMINE • 2-Methyl-2-aminopropane • AI3-24036 • Butylamine, tert • Butylamine, tertiary • CCRIS 4758 • CP 11093 • EINECS 200-888-1 • HSDB 5209 • NSC 9571 • t-Butylamine • NTB • TERTIARY-BUTYLAMINO GROUP • ST5214342 • 391433_ALDRICH • 1,1-Dimethylethylamine • 2-Propanamine, 2-methyl- • Erbumine • NSC9571

License

Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)