4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile

C15H13BrN2O2 — CID 107797479

IUPAC4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2cc(Br)ccc2C#N)c1O
InChIInChI=1S/C15H13BrN2O2/c1-20-14-4-2-3-11(15(14)19)9-18-13-7-12(16)6-5-10(13)8-17/h2-7,18-19H,9H2,1H3
InChIKeyJDFYXFQYXRWTJW-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.65
Rot. Bonds4

About 4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile

4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile (PubChem CID 107797479) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
PubChem CID107797479
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2cc(Br)ccc2C#N)c1O
InChIInChI=1S/C15H13BrN2O2/c1-20-14-4-2-3-11(15(14)19)9-18-13-7-12(16)6-5-10(13)8-17/h2-7,18-19H,9H2,1H3
InChIKeyJDFYXFQYXRWTJW-UHFFFAOYSA-N
XLogP3.65
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 82015186
2-[(4-bromo-2-chloroanilino)methyl]-6-methoxyphenol
CID 43347281
4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 114905243
methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253
4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile
CID 114901772
4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile
CID 43681633
5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
CID 112607164
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile (CID 107797479) is 4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile is COc1cccc(CNc2cc(Br)ccc2C#N)c1O.
What is the InChIKey of 4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is JDFYXFQYXRWTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-20-14-4-2-3-11(15(14)19)9-18-13-7-12(16)6-5-10(13)8-17/h2-7,18-19H,9H2,1H3.
What are the key properties of 4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 107797479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).