2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile

C15H12BrClN2 — CID 107276024

IUPAC2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1ccccc1Cl)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H12BrClN2/c1-19(10-12-4-2-3-5-15(12)17)13-7-6-11(9-18)14(16)8-13/h2-8H,10H2,1H3
InChIKeyIEJAQZZBTBZSKY-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.61
Rot. Bonds3

About 2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile

2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile (PubChem CID 107276024) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile
PubChem CID107276024
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1ccccc1Cl)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H12BrClN2/c1-19(10-12-4-2-3-5-15(12)17)13-7-6-11(9-18)14(16)8-13/h2-8H,10H2,1H3
InChIKeyIEJAQZZBTBZSKY-UHFFFAOYSA-N
XLogP4.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[(4-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276025
2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile
CID 115499199
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279164
N-[(2-chlorophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline
CID 62135377
2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 107276512
2-[(4-fluoro-N-methylanilino)methyl]benzonitrile
CID 60964779
4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile
CID 63512149
4-[(2,3-dichlorophenyl)methyl-methylamino]benzonitrile
CID 107306399
2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile
CID 115499202
3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 55139827
2-[(2,3-dichlorophenyl)methyl-methylamino]benzonitrile
CID 103604235
N-[(2-bromophenyl)methyl]-1-(2-chlorophenyl)-N-methylmethanamine
CID 60646435

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile (CID 107276024) is 2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile is CN(Cc1ccccc1Cl)c1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile?
The InChIKey is IEJAQZZBTBZSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-19(10-12-4-2-3-5-15(12)17)13-7-6-11(9-18)14(16)8-13/h2-8H,10H2,1H3.
What are the key properties of 2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile?
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile has a molecular weight of 335.63 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 107276024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).