2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile

C15H13BrN2 — CID 66473176

IUPAC2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile
SMILESCc1cc(CNc2ccccc2C#N)ccc1Br
InChIInChI=1S/C15H13BrN2/c1-11-8-12(6-7-14(11)16)10-18-15-5-3-2-4-13(15)9-17/h2-8,18H,10H2,1H3
InChIKeyATCQKSIBBUAFHG-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.24
Rot. Bonds3

About 2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile

2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile (PubChem CID 66473176) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile
PubChem CID66473176
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile
SMILESCc1cc(CNc2ccccc2C#N)ccc1Br
InChIInChI=1S/C15H13BrN2/c1-11-8-12(6-7-14(11)16)10-18-15-5-3-2-4-13(15)9-17/h2-8,18H,10H2,1H3
InChIKeyATCQKSIBBUAFHG-UHFFFAOYSA-N
XLogP4.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-methylphenyl)methyl]-2-methylaniline
CID 66472582
2-[(3,5-dimethylphenyl)methylamino]benzonitrile
CID 54980162
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline
CID 66472419
N-[(4-bromo-3-methylphenyl)methyl]aniline
CID 66472770
2-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 55204093
5-[(2-bromoanilino)methyl]-2-fluorobenzonitrile
CID 103756645
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline
CID 66474796
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106786848
2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 28615853

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile (CID 66473176) is 2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile is Cc1cc(CNc2ccccc2C#N)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile?
The InChIKey is ATCQKSIBBUAFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c1-11-8-12(6-7-14(11)16)10-18-15-5-3-2-4-13(15)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile?
2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile has a molecular weight of 301.19 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 66473176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).