3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile

C16H15BrN2 — CID 63443913

IUPAC3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
SMILESCc1ccc(C)c(CNc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C16H15BrN2/c1-11-3-4-12(2)14(7-11)10-19-16-6-5-13(9-18)8-15(16)17/h3-8,19H,10H2,1-2H3
InChIKeyWKIIWPIAVKNLHD-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.55
Rot. Bonds3

About 3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile

3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile (PubChem CID 63443913) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
PubChem CID63443913
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
SMILESCc1ccc(C)c(CNc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C16H15BrN2/c1-11-3-4-12(2)14(7-11)10-19-16-6-5-13(9-18)8-15(16)17/h3-8,19H,10H2,1-2H3
InChIKeyWKIIWPIAVKNLHD-UHFFFAOYSA-N
XLogP4.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[2-(2-methylphenyl)ethylamino]benzonitrile
CID 82798535
3-bromo-4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzonitrile
CID 62473676
4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 107797250
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
3-bromo-4-(propylamino)benzonitrile
CID 43722910
2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile
CID 82016482
3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43722774
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile (CID 63443913) is 3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile is Cc1ccc(C)c(CNc2ccc(C#N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile?
The InChIKey is WKIIWPIAVKNLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-11-3-4-12(2)14(7-11)10-19-16-6-5-13(9-18)8-15(16)17/h3-8,19H,10H2,1-2H3.
What are the key properties of 3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile?
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile has a molecular weight of 315.21 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 63443913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).