(2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile

C9H9BrN2 — CID 130055180

IUPAC(2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile
SMILESCc1ccc([C@H](N)C#N)c(Br)c1
InChIInChI=1S/C9H9BrN2/c1-6-2-3-7(8(10)4-6)9(12)5-11/h2-4,9H,12H2,1H3/t9-/m1/s1
InChIKeyDFQWMPQKCAKCAR-SECBINFHSA-N
MW225.09 g/mol
LogP2.28
Rot. Bonds1

About (2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile

(2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile (PubChem CID 130055180) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile
PubChem CID130055180
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name(2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile
SMILESCc1ccc([C@H](N)C#N)c(Br)c1
InChIInChI=1S/C9H9BrN2/c1-6-2-3-7(8(10)4-6)9(12)5-11/h2-4,9H,12H2,1H3/t9-/m1/s1
InChIKeyDFQWMPQKCAKCAR-SECBINFHSA-N
XLogP2.28
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
(2R)-2-amino-2-(2-hydroxy-4-methylphenyl)acetonitrile
CID 131172092
2-amino-2-(2-fluoro-4-methylphenyl)acetonitrile
CID 130060116
(1R)-1-(2-bromo-4-methylphenyl)-2,2-difluoroethanamine
CID 130626598
(1R)-1-(2-bromo-4-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171240370
(1R)-1-(2-bromo-4-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171221659
3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid
CID 82305003
(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221661
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)propan-2-ol;hydrochloride
CID 171261686
1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine
CID 115859575
(1R)-1-(2-bromo-4-methylphenyl)butan-1-amine;hydrochloride
CID 171202123
(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol
CID 131392240

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile?
The IUPAC name of (2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile (CID 130055180) is (2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile?
The canonical SMILES for (2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile is Cc1ccc([C@H](N)C#N)c(Br)c1.
What is the InChIKey of (2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile?
The InChIKey is DFQWMPQKCAKCAR-SECBINFHSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-6-2-3-7(8(10)4-6)9(12)5-11/h2-4,9H,12H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile?
(2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile has a molecular weight of 225.09 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile is sourced from PubChem (CID 130055180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).