(2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile

C15H12Cl2N2 — CID 736102

IUPAC(2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1N
InChIInChI=1S/C15H12Cl2N2/c1-9-6-12(14(17)7-15(9)19)13(8-18)10-2-4-11(16)5-3-10/h2-7,13H,19H2,1H3/t13-/m0/s1
InChIKeySCNVPMWFNDBBQS-ZDUSSCGKSA-N
MW291.18 g/mol
LogP4.54
Rot. Bonds2

About (2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile

(2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile (PubChem CID 736102) has the molecular formula C15H12Cl2N2 and a molecular weight of 291.18 g/mol. Its IUPAC name is (2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
PubChem CID736102
Molecular FormulaC15H12Cl2N2
Molecular Weight291.18 g/mol
Exact Mass290.04
IUPAC Name(2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
SMILESCc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1N
InChIInChI=1S/C15H12Cl2N2/c1-9-6-12(14(17)7-15(9)19)13(8-18)10-2-4-11(16)5-3-10/h2-7,13H,19H2,1H3/t13-/m0/s1
InChIKeySCNVPMWFNDBBQS-ZDUSSCGKSA-N
XLogP4.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of (2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile (CID 736102) is (2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for (2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for (2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile is Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1N.
What is the InChIKey of (2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile?
The InChIKey is SCNVPMWFNDBBQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12Cl2N2/c1-9-6-12(14(17)7-15(9)19)13(8-18)10-2-4-11(16)5-3-10/h2-7,13H,19H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile?
(2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile has a molecular weight of 291.18 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 736102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).