3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile

C12H15BrN2O — CID 116940373

IUPAC3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(Br)cc1C(N)C(C)(C)C#N
InChIInChI=1S/C12H15BrN2O/c1-12(2,7-14)11(15)9-6-8(13)4-5-10(9)16-3/h4-6,11H,15H2,1-3H3
InChIKeyWHRHFQOEVCKKAN-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.01
Rot. Bonds3

About 3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile

3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile (PubChem CID 116940373) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile
PubChem CID116940373
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(Br)cc1C(N)C(C)(C)C#N
InChIInChI=1S/C12H15BrN2O/c1-12(2,7-14)11(15)9-6-8(13)4-5-10(9)16-3/h4-6,11H,15H2,1-3H3
InChIKeyWHRHFQOEVCKKAN-UHFFFAOYSA-N
XLogP3.01
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940352
1-(5-bromo-2-methoxyphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 116938873
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
(5-bromo-2-methoxyphenyl)-methoxymethanamine
CID 116947257
3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940362
1-(4-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 112705506
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene
CID 63435538
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile (CID 116940373) is 3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile is COc1ccc(Br)cc1C(N)C(C)(C)C#N.
What is the InChIKey of 3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile?
The InChIKey is WHRHFQOEVCKKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-12(2,7-14)11(15)9-6-8(13)4-5-10(9)16-3/h4-6,11H,15H2,1-3H3.
What are the key properties of 3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile?
3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile has a molecular weight of 283.17 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 116940373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).