2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile

C16H15ClN2O — CID 84817650

IUPAC2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile
SMILESCc1ccc(O)c(C(C#N)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2O/c1-11-2-7-16(20)14(8-11)15(9-18)19-10-12-3-5-13(17)6-4-12/h2-8,15,19-20H,10H2,1H3
InChIKeyZXXJMGWLZYMKQQ-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.71
Rot. Bonds4

About 2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile

2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile (PubChem CID 84817650) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile
PubChem CID84817650
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile
SMILESCc1ccc(O)c(C(C#N)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2O/c1-11-2-7-16(20)14(8-11)15(9-18)19-10-12-3-5-13(17)6-4-12/h2-8,15,19-20H,10H2,1H3
InChIKeyZXXJMGWLZYMKQQ-UHFFFAOYSA-N
XLogP3.71
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methylamino]-2-(4-hydroxyphenyl)acetonitrile
CID 84817645
2-[(4-chlorophenyl)methylamino]-2-(4-fluorophenyl)acetonitrile
CID 82019785
(2S)-2-(benzylamino)-2-(4-chlorophenyl)acetonitrile
CID 10716423
2-(benzylamino)-2-(2-methylphenyl)acetonitrile
CID 10490003
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile
CID 43722347
2-[(4-fluorophenyl)methylamino]-2-(2-methylphenyl)acetonitrile
CID 82019693
N-[(4-chlorophenyl)methyl]-2-hydroxy-4-methylbenzamide
CID 25243582
N"-[(4-chlorophenyl)methyl]methanetriamine
CID 143471410
N-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)ethanamine
CID 78950390
2-(5-chloro-2-hydroxyphenyl)-2-(cyclohexylamino)acetonitrile
CID 84816951
2-(benzylamino)-2-(5-bromo-2-fluorophenyl)acetonitrile
CID 54886867

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile (CID 84817650) is 2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile is Cc1ccc(O)c(C(C#N)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile?
The InChIKey is ZXXJMGWLZYMKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-11-2-7-16(20)14(8-11)15(9-18)19-10-12-3-5-13(17)6-4-12/h2-8,15,19-20H,10H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile?
2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-2-(2-hydroxy-5-methylphenyl)acetonitrile is sourced from PubChem (CID 84817650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).