3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile

C15H12BrClN2 — CID 107083043

IUPAC3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1ccc(CBr)cc1Cl
InChIInChI=1S/C15H12BrClN2/c1-19(13-4-2-3-12(7-13)10-18)15-6-5-11(9-16)8-14(15)17/h2-8H,9H2,1H3
InChIKeyCLFGRCVQCUNFDL-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.87
Rot. Bonds3

About 3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile

3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile (PubChem CID 107083043) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile
PubChem CID107083043
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1ccc(CBr)cc1Cl
InChIInChI=1S/C15H12BrClN2/c1-19(13-4-2-3-12(7-13)10-18)15-6-5-11(9-16)8-14(15)17/h2-8H,9H2,1H3
InChIKeyCLFGRCVQCUNFDL-UHFFFAOYSA-N
XLogP4.87
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 ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(3-cyano-N-methylanilino)benzonitrile
CID 63094271
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
N-[3-(bromomethyl)phenyl]-2-chloro-N,4-dimethylaniline
CID 164602194
3-[3-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile
CID 63567830
3-chloro-4-(4-cyano-N-methylanilino)benzonitrile
CID 63094109
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090
5-bromo-2-(3-cyano-N-methylanilino)benzonitrile
CID 114890310
3-[2-(chloromethyl)-N-methylanilino]benzonitrile
CID 62981874
3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
CID 107083015
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311
3-[4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62982382
3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile
CID 107079503

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile?
The IUPAC name of 3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile (CID 107083043) is 3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile.
What is the SMILES notation for 3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile?
The canonical SMILES for 3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile is CN(c1cccc(C#N)c1)c1ccc(CBr)cc1Cl.
What is the InChIKey of 3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile?
The InChIKey is CLFGRCVQCUNFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-19(13-4-2-3-12(7-13)10-18)15-6-5-11(9-16)8-14(15)17/h2-8H,9H2,1H3.
What are the key properties of 3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile?
3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile has a molecular weight of 335.63 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile is sourced from PubChem (CID 107083043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).