2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile

C16H15BrN2 — CID 107936050

IUPAC2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
SMILESCc1cc(NCc2ccccc2C#N)cc(C)c1Br
InChIInChI=1S/C16H15BrN2/c1-11-7-15(8-12(2)16(11)17)19-10-14-6-4-3-5-13(14)9-18/h3-8,19H,10H2,1-2H3
InChIKeyPNXADTNQDUZAMM-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.55
Rot. Bonds3

About 2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile

2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile (PubChem CID 107936050) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
PubChem CID107936050
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
SMILESCc1cc(NCc2ccccc2C#N)cc(C)c1Br
InChIInChI=1S/C16H15BrN2/c1-11-7-15(8-12(2)16(11)17)19-10-14-6-4-3-5-13(14)9-18/h3-8,19H,10H2,1-2H3
InChIKeyPNXADTNQDUZAMM-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

2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile
CID 114017959
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 107571945
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
CID 107573699
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
4-bromo-N-[(2,3-dimethylphenyl)methyl]-3,5-dimethylaniline
CID 107572266
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
CID 107573710
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981
2-[(2-bromo-5-methylanilino)methyl]benzonitrile
CID 103865844
2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile
CID 107936058
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
N-benzyl-4-bromo-3,5-dimethylaniline
CID 107572244

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile?
The IUPAC name of 2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile (CID 107936050) is 2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile is Cc1cc(NCc2ccccc2C#N)cc(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile?
The InChIKey is PNXADTNQDUZAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-11-7-15(8-12(2)16(11)17)19-10-14-6-4-3-5-13(14)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile?
2-[(4-bromo-3,5-dimethylanilino)methyl]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 2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile is sourced from PubChem (CID 107936050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).