4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile

C15H13ClN2O — CID 63326527

IUPAC4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(O)c(CNc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C15H13ClN2O/c1-10-2-5-15(19)12(6-10)9-18-14-7-13(16)4-3-11(14)8-17/h2-7,18-19H,9H2,1H3
InChIKeyUJIAXICPAOSOJV-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.84
Rot. Bonds3

About 4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile

4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile (PubChem CID 63326527) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile
PubChem CID63326527
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(O)c(CNc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C15H13ClN2O/c1-10-2-5-15(19)12(6-10)9-18-14-7-13(16)4-3-11(14)8-17/h2-7,18-19H,9H2,1H3
InChIKeyUJIAXICPAOSOJV-UHFFFAOYSA-N
XLogP3.84
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.84
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

4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
4-chloro-2-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43681566
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107797851
2-[(2-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62308969
4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile
CID 43681633
4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 107797250
4-chloro-2-[(2-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 64920275
4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 43681437
2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
CID 103252963
2-(5-chloro-2-cyanoanilino)-N-(4-methylphenyl)acetamide
CID 64918984

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile (CID 63326527) is 4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile is Cc1ccc(O)c(CNc2cc(Cl)ccc2C#N)c1.
What is the InChIKey of 4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile?
The InChIKey is UJIAXICPAOSOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-10-2-5-15(19)12(6-10)9-18-14-7-13(16)4-3-11(14)8-17/h2-7,18-19H,9H2,1H3.
What are the key properties of 4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile?
4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 63326527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).