5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile

C15H13BrN2O — CID 112607164

IUPAC5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
SMILESCc1cccc(CNc2ccc(Br)cc2C#N)c1O
InChIInChI=1S/C15H13BrN2O/c1-10-3-2-4-11(15(10)19)9-18-14-6-5-13(16)7-12(14)8-17/h2-7,18-19H,9H2,1H3
InChIKeyZVHKUQCVXBYPCE-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.95
Rot. Bonds3

About 5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile

5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile (PubChem CID 112607164) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
PubChem CID112607164
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
SMILESCc1cccc(CNc2ccc(Br)cc2C#N)c1O
InChIInChI=1S/C15H13BrN2O/c1-10-3-2-4-11(15(10)19)9-18-14-6-5-13(16)7-12(14)8-17/h2-7,18-19H,9H2,1H3
InChIKeyZVHKUQCVXBYPCE-UHFFFAOYSA-N
XLogP3.95
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.95
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

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4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
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CID 82708415
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
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5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
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2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
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5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile (CID 112607164) is 5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile is Cc1cccc(CNc2ccc(Br)cc2C#N)c1O.
What is the InChIKey of 5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile?
The InChIKey is ZVHKUQCVXBYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-10-3-2-4-11(15(10)19)9-18-14-6-5-13(16)7-12(14)8-17/h2-7,18-19H,9H2,1H3.
What are the key properties of 5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile?
5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 112607164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).