3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile

C17H15BrN2 — CID 79978703

IUPAC3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(C3CC3)cc2)c(Br)c1
InChIInChI=1S/C17H15BrN2/c18-16-9-13(10-19)3-8-17(16)20-11-12-1-4-14(5-2-12)15-6-7-15/h1-5,8-9,15,20H,6-7,11H2
InChIKeyPHUJQMIAUVVYCN-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.81
Rot. Bonds4

About 3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile

3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile (PubChem CID 79978703) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
PubChem CID79978703
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(C3CC3)cc2)c(Br)c1
InChIInChI=1S/C17H15BrN2/c18-16-9-13(10-19)3-8-17(16)20-11-12-1-4-14(5-2-12)15-6-7-15/h1-5,8-9,15,20H,6-7,11H2
InChIKeyPHUJQMIAUVVYCN-UHFFFAOYSA-N
XLogP4.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
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3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
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3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
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3-bromo-4-[(3-bromo-5-fluorophenyl)methylamino]benzonitrile
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3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
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5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile (CID 79978703) is 3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(C3CC3)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile?
The InChIKey is PHUJQMIAUVVYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2/c18-16-9-13(10-19)3-8-17(16)20-11-12-1-4-14(5-2-12)15-6-7-15/h1-5,8-9,15,20H,6-7,11H2.
What are the key properties of 3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile?
3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile has a molecular weight of 327.23 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 79978703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).