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

C16H15BrN2 — CID 107797250

IUPAC4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
SMILESCc1ccc(C)c(CNc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C16H15BrN2/c1-11-3-4-12(2)14(7-11)10-19-16-8-15(17)6-5-13(16)9-18/h3-8,19H,10H2,1-2H3
InChIKeyZUFAFHIWQKZQFT-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.55
Rot. Bonds3

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

4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile (PubChem CID 107797250) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
PubChem CID107797250
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
SMILESCc1ccc(C)c(CNc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C16H15BrN2/c1-11-3-4-12(2)14(7-11)10-19-16-8-15(17)6-5-13(16)9-18/h3-8,19H,10H2,1-2H3
InChIKeyZUFAFHIWQKZQFT-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

4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107797851
5-bromo-2-chloro-N-[(2,5-dimethylphenyl)methyl]aniline
CID 63477043
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile
CID 82016482
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62307264
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile
CID 114901772
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
4-bromo-2-[2-(4-fluoro-2-methylphenyl)ethylamino]benzonitrile
CID 114902035
2-[(2-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62308969

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile (CID 107797250) is 4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile is Cc1ccc(C)c(CNc2cc(Br)ccc2C#N)c1.
What is the InChIKey of 4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile?
The InChIKey is ZUFAFHIWQKZQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-11-3-4-12(2)14(7-11)10-19-16-8-15(17)6-5-13(16)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile?
4-bromo-2-[(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 4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 107797250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).