2-bromo-4-(N,3-dimethylanilino)benzonitrile

C15H13BrN2 — CID 107276249

IUPAC2-bromo-4-(N,3-dimethylanilino)benzonitrile
SMILESCc1cccc(N(C)c2ccc(C#N)c(Br)c2)c1
InChIInChI=1S/C15H13BrN2/c1-11-4-3-5-13(8-11)18(2)14-7-6-12(10-17)15(16)9-14/h3-9H,1-2H3
InChIKeyAJJVZZRXIJCNDZ-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.40
Rot. Bonds2

About 2-bromo-4-(N,3-dimethylanilino)benzonitrile

2-bromo-4-(N,3-dimethylanilino)benzonitrile (PubChem CID 107276249) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 2-bromo-4-(N,3-dimethylanilino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(N,3-dimethylanilino)benzonitrile
PubChem CID107276249
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name2-bromo-4-(N,3-dimethylanilino)benzonitrile
SMILESCc1cccc(N(C)c2ccc(C#N)c(Br)c2)c1
InChIInChI=1S/C15H13BrN2/c1-11-4-3-5-13(8-11)18(2)14-7-6-12(10-17)15(16)9-14/h3-9H,1-2H3
InChIKeyAJJVZZRXIJCNDZ-UHFFFAOYSA-N
XLogP4.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(N,2,4-trimethylanilino)benzonitrile
CID 107276246
4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 63510824
5-(N,3-dimethylanilino)-2-nitrobenzonitrile
CID 115501146
2-(N,3-dimethylanilino)-4-methoxybenzonitrile
CID 81299255
N-(4-methoxyphenyl)-N,3-dimethylaniline
CID 58090553
N-[4-(aminomethyl)phenyl]-N,3-dimethylaniline
CID 62001605
2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile
CID 107276593
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971
2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
CID 107276165
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276024
N-(3-methoxyphenyl)-N,3-dimethylaniline
CID 57317971
N-methyl-N-(3-methylphenyl)pyridin-4-amine
CID 89072633

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(N,3-dimethylanilino)benzonitrile?
The IUPAC name of 2-bromo-4-(N,3-dimethylanilino)benzonitrile (CID 107276249) is 2-bromo-4-(N,3-dimethylanilino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(N,3-dimethylanilino)benzonitrile?
The canonical SMILES for 2-bromo-4-(N,3-dimethylanilino)benzonitrile is Cc1cccc(N(C)c2ccc(C#N)c(Br)c2)c1.
What is the InChIKey of 2-bromo-4-(N,3-dimethylanilino)benzonitrile?
The InChIKey is AJJVZZRXIJCNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c1-11-4-3-5-13(8-11)18(2)14-7-6-12(10-17)15(16)9-14/h3-9H,1-2H3.
What are the key properties of 2-bromo-4-(N,3-dimethylanilino)benzonitrile?
2-bromo-4-(N,3-dimethylanilino)benzonitrile has a molecular weight of 301.19 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(N,3-dimethylanilino)benzonitrile is sourced from PubChem (CID 107276249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).