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

C17H17BrN2 — CID 107573699

IUPAC4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H17BrN2/c1-11-6-14(9-19)4-5-15(11)10-20-16-7-12(2)17(18)13(3)8-16/h4-8,20H,10H2,1-3H3
InChIKeyYMPYKEZGMGLGHS-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.86
Rot. Bonds3

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

4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile (PubChem CID 107573699) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
PubChem CID107573699
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H17BrN2/c1-11-6-14(9-19)4-5-15(11)10-20-16-7-12(2)17(18)13(3)8-16/h4-8,20H,10H2,1-3H3
InChIKeyYMPYKEZGMGLGHS-UHFFFAOYSA-N
XLogP4.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641
4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
CID 114480505
4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
4-[(4-cyano-2-methylphenyl)methylamino]benzamide
CID 114479640
N-[3-[(4-cyano-2-methylphenyl)methylamino]phenyl]acetamide
CID 114479664
3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
CID 114479610
4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304
4-[[(6-ethoxy-3-pyridinyl)amino]methyl]-3-methylbenzonitrile
CID 114480567
4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480110
4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile
CID 114480755

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile (CID 107573699) is 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CNc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile?
The InChIKey is YMPYKEZGMGLGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-11-6-14(9-19)4-5-15(11)10-20-16-7-12(2)17(18)13(3)8-16/h4-8,20H,10H2,1-3H3.
What are the key properties of 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile?
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile has a molecular weight of 329.24 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 107573699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).