(2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile

C9H9ClN2 — CID 130685286

IUPAC(2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile
SMILESCc1cc([C@H](N)C#N)ccc1Cl
InChIInChI=1S/C9H9ClN2/c1-6-4-7(9(12)5-11)2-3-8(6)10/h2-4,9H,12H2,1H3/t9-/m1/s1
InChIKeyAZXHCUBPGZZHSS-SECBINFHSA-N
MW180.64 g/mol
LogP2.17
Rot. Bonds1

About (2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile

(2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile (PubChem CID 130685286) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile
PubChem CID130685286
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name(2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile
SMILESCc1cc([C@H](N)C#N)ccc1Cl
InChIInChI=1S/C9H9ClN2/c1-6-4-7(9(12)5-11)2-3-8(6)10/h2-4,9H,12H2,1H3/t9-/m1/s1
InChIKeyAZXHCUBPGZZHSS-SECBINFHSA-N
XLogP2.17
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
2-(4-chloro-3-methylphenyl)propanedinitrile
CID 86665179
1-(4-chloro-3-methylphenyl)propan-1-amine
CID 15594744
(2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile
CID 131057211
1-(4-chloro-3-methylphenyl)ethane-1,2-diamine
CID 55274034
(1S)-1-(4-chloro-3-methylphenyl)pentan-1-amine
CID 171231485
1-amino-1-(4-chloro-3-methylphenyl)propan-2-one
CID 55273275
(4-chloro-3-methylphenyl)-phenylmethanamine
CID 71247470
(2R)-2-amino-2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile
CID 130695932
(4-chloro-3-methylphenyl)-(2,4,5-trimethylphenyl)methanamine
CID 104990516
2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106818229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile?
The IUPAC name of (2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile (CID 130685286) is (2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile?
The canonical SMILES for (2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile is Cc1cc([C@H](N)C#N)ccc1Cl.
What is the InChIKey of (2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile?
The InChIKey is AZXHCUBPGZZHSS-SECBINFHSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-6-4-7(9(12)5-11)2-3-8(6)10/h2-4,9H,12H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile?
(2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile has a molecular weight of 180.64 g/mol, XLogP of 2.17, 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-(4-chloro-3-methylphenyl)acetonitrile is sourced from PubChem (CID 130685286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).