2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile

C10H11BrN2O — CID 102548362

IUPAC2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(CC(N)C#N)cc1Br
InChIInChI=1S/C10H11BrN2O/c1-14-10-3-2-7(5-9(10)11)4-8(13)6-12/h2-3,5,8H,4,13H2,1H3
InChIKeyIQFHEPQVXZHWPG-UHFFFAOYSA-N
MW255.12 g/mol
LogP1.85
Rot. Bonds3

About 2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile

2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile (PubChem CID 102548362) has the molecular formula C10H11BrN2O and a molecular weight of 255.12 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
PubChem CID102548362
Molecular FormulaC10H11BrN2O
Molecular Weight255.12 g/mol
Exact Mass254.01
IUPAC Name2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(CC(N)C#N)cc1Br
InChIInChI=1S/C10H11BrN2O/c1-14-10-3-2-7(5-9(10)11)4-8(13)6-12/h2-3,5,8H,4,13H2,1H3
InChIKeyIQFHEPQVXZHWPG-UHFFFAOYSA-N
XLogP1.85
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile 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

2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973
2-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromophenyl)ethanamine
CID 107974001
2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
CID 115817818
1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine
CID 115818090
1-(3-bromo-4-methoxyphenyl)-3-propan-2-yloxypropan-2-amine
CID 105110880
2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile
CID 115130128
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
1-(3-bromo-4-methoxyphenyl)nonan-2-amine
CID 115818004
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanamine
CID 64986507
1-(3-bromo-4-methoxyphenyl)-3-ethoxybutan-2-amine
CID 64542009

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile?
The IUPAC name of 2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile (CID 102548362) is 2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile?
The canonical SMILES for 2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile is COc1ccc(CC(N)C#N)cc1Br.
What is the InChIKey of 2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile?
The InChIKey is IQFHEPQVXZHWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-14-10-3-2-7(5-9(10)11)4-8(13)6-12/h2-3,5,8H,4,13H2,1H3.
What are the key properties of 2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile?
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile has a molecular weight of 255.12 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 102548362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).