2-bromo-4-(N,2,4-trimethylanilino)benzonitrile

C16H15BrN2 — CID 107276246

IUPAC2-bromo-4-(N,2,4-trimethylanilino)benzonitrile
SMILESCc1ccc(N(C)c2ccc(C#N)c(Br)c2)c(C)c1
InChIInChI=1S/C16H15BrN2/c1-11-4-7-16(12(2)8-11)19(3)14-6-5-13(10-18)15(17)9-14/h4-9H,1-3H3
InChIKeyBCXANQYRCWTNEC-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.71
Rot. Bonds2

About 2-bromo-4-(N,2,4-trimethylanilino)benzonitrile

2-bromo-4-(N,2,4-trimethylanilino)benzonitrile (PubChem CID 107276246) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-bromo-4-(N,2,4-trimethylanilino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(N,2,4-trimethylanilino)benzonitrile
PubChem CID107276246
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name2-bromo-4-(N,2,4-trimethylanilino)benzonitrile
SMILESCc1ccc(N(C)c2ccc(C#N)c(Br)c2)c(C)c1
InChIInChI=1S/C16H15BrN2/c1-11-4-7-16(12(2)8-11)19(3)14-6-5-13(10-18)15(17)9-14/h4-9H,1-3H3
InChIKeyBCXANQYRCWTNEC-UHFFFAOYSA-N
XLogP4.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(N,3-dimethylanilino)benzonitrile
CID 107276249
4-methyl-2-(N,2,4-trimethylanilino)benzonitrile
CID 63511662
5-bromo-2-(N,2,4-trimethylanilino)benzonitrile
CID 114890621
N-[4-(aminomethyl)-3-bromophenyl]-N,2,4-trimethylaniline
CID 107274862
N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline
CID 23594446
5-chloro-2-(N,4-dimethylanilino)benzonitrile
CID 63511822
2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile
CID 107276953
2-bromo-5-methylbenzonitrile
CID 12557201
2-bromo-4-[(4-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276025
3-chloro-4-(N,2,4-trimethylanilino)benzonitrile
CID 63511821
2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 65343788
2-(N,2,4-trimethylanilino)propanenitrile
CID 115129965

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(N,2,4-trimethylanilino)benzonitrile?
The IUPAC name of 2-bromo-4-(N,2,4-trimethylanilino)benzonitrile (CID 107276246) is 2-bromo-4-(N,2,4-trimethylanilino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(N,2,4-trimethylanilino)benzonitrile?
The canonical SMILES for 2-bromo-4-(N,2,4-trimethylanilino)benzonitrile is Cc1ccc(N(C)c2ccc(C#N)c(Br)c2)c(C)c1.
What is the InChIKey of 2-bromo-4-(N,2,4-trimethylanilino)benzonitrile?
The InChIKey is BCXANQYRCWTNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-11-4-7-16(12(2)8-11)19(3)14-6-5-13(10-18)15(17)9-14/h4-9H,1-3H3.
What are the key properties of 2-bromo-4-(N,2,4-trimethylanilino)benzonitrile?
2-bromo-4-(N,2,4-trimethylanilino)benzonitrile has a molecular weight of 315.21 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(N,2,4-trimethylanilino)benzonitrile is sourced from PubChem (CID 107276246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).