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

C15H13BrN2 — CID 43722708

IUPAC3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2ccc(C#N)cc2Br)cc1
InChIInChI=1S/C15H13BrN2/c1-11-2-4-12(5-3-11)10-18-15-7-6-13(9-17)8-14(15)16/h2-8,18H,10H2,1H3
InChIKeyOPBBRLIEMZEXKO-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.24
Rot. Bonds3

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

3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile (PubChem CID 43722708) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
PubChem CID43722708
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
SMILESCc1ccc(CNc2ccc(C#N)cc2Br)cc1
InChIInChI=1S/C15H13BrN2/c1-11-2-4-12(5-3-11)10-18-15-7-6-13(9-17)8-14(15)16/h2-8,18H,10H2,1H3
InChIKeyOPBBRLIEMZEXKO-UHFFFAOYSA-N
XLogP4.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
CID 114001789
3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
CID 79978703
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865
3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
CID 62759731
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-[(3-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 107789811

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile (CID 43722708) is 3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile is Cc1ccc(CNc2ccc(C#N)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile?
The InChIKey is OPBBRLIEMZEXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c1-11-2-4-12(5-3-11)10-18-15-7-6-13(9-17)8-14(15)16/h2-8,18H,10H2,1H3.
What are the key properties of 3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile?
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile has a molecular weight of 301.19 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43722708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).