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

C15H12Br2N2 — CID 105401277

IUPAC3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2ccc(C#N)cc2Br)cc1Br
InChIInChI=1S/C15H12Br2N2/c1-10-2-3-12(7-13(10)16)9-19-15-5-4-11(8-18)6-14(15)17/h2-7,19H,9H2,1H3
InChIKeyROJHCEANVHHOOC-UHFFFAOYSA-N
MW380.08 g/mol
LogP5.00
Rot. Bonds3

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

3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile (PubChem CID 105401277) has the molecular formula C15H12Br2N2 and a molecular weight of 380.08 g/mol. Its IUPAC name is 3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
PubChem CID105401277
Molecular FormulaC15H12Br2N2
Molecular Weight380.08 g/mol
Exact Mass377.94
IUPAC Name3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2ccc(C#N)cc2Br)cc1Br
InChIInChI=1S/C15H12Br2N2/c1-10-2-3-12(7-13(10)16)9-19-15-5-4-11(8-18)6-14(15)17/h2-7,19H,9H2,1H3
InChIKeyROJHCEANVHHOOC-UHFFFAOYSA-N
XLogP5.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.08
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
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3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
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3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 43722690
3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
CID 79978703
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
CID 62759731
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile (CID 105401277) is 3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile is Cc1ccc(CNc2ccc(C#N)cc2Br)cc1Br.
What is the InChIKey of 3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile?
The InChIKey is ROJHCEANVHHOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2/c1-10-2-3-12(7-13(10)16)9-19-15-5-4-11(8-18)6-14(15)17/h2-7,19H,9H2,1H3.
What are the key properties of 3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile?
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile has a molecular weight of 380.08 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 105401277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).