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

C10H11BrN2O — CID 130749960

IUPAC(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
SMILESCOc1cc(Br)ccc1[C@@H](N)CC#N
InChIInChI=1S/C10H11BrN2O/c1-14-10-6-7(11)2-3-8(10)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m0/s1
InChIKeyODJASMNXDHVKCC-VIFPVBQESA-N
MW255.12 g/mol
LogP2.37
Rot. Bonds3

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

(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile (PubChem CID 130749960) has the molecular formula C10H11BrN2O and a molecular weight of 255.12 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
PubChem CID130749960
Molecular FormulaC10H11BrN2O
Molecular Weight255.12 g/mol
Exact Mass254.01
IUPAC Name(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
SMILESCOc1cc(Br)ccc1[C@@H](N)CC#N
InChIInChI=1S/C10H11BrN2O/c1-14-10-6-7(11)2-3-8(10)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m0/s1
InChIKeyODJASMNXDHVKCC-VIFPVBQESA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-3-(4-bromo-2-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

(3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanenitrile
CID 131196533
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
CID 131036792
(2S)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515456
(2R)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515457
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile
CID 171260709
(1R)-1-(4-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 171204790
(1R)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171204798
(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171224371
(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
CID 171260462
(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile
CID 130634465
1-(4-bromo-2-methoxyphenyl)-2-(5-bromo-2-methoxyphenyl)ethanamine
CID 115817615
(4R)-4-amino-4-(4-bromo-2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171204824

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile (CID 130749960) is (3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile is COc1cc(Br)ccc1[C@@H](N)CC#N.
What is the InChIKey of (3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile?
The InChIKey is ODJASMNXDHVKCC-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-14-10-6-7(11)2-3-8(10)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile?
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile has a molecular weight of 255.12 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile is sourced from PubChem (CID 130749960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).