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

C15H13BrN2O — CID 24903115

IUPAC4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccccc1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C15H13BrN2O/c1-19-15-5-3-2-4-12(15)10-18-14-8-13(16)7-6-11(14)9-17/h2-8,18H,10H2,1H3
InChIKeyZATZEQTXBRZYKF-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.94
Rot. Bonds4

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

4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile (PubChem CID 24903115) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
PubChem CID24903115
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccccc1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C15H13BrN2O/c1-19-15-5-3-2-4-12(15)10-18-14-8-13(16)7-6-11(14)9-17/h2-8,18H,10H2,1H3
InChIKeyZATZEQTXBRZYKF-UHFFFAOYSA-N
XLogP3.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
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4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
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4-bromo-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
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2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
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4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile
CID 114901772
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
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CID 104716155

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile (CID 24903115) is 4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile is COc1ccccc1CNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is ZATZEQTXBRZYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-19-15-5-3-2-4-12(15)10-18-14-8-13(16)7-6-11(14)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile?
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 24903115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).