3-[(3-bromo-2-methylanilino)methyl]benzonitrile

C15H13BrN2 — CID 103731134

IUPAC3-[(3-bromo-2-methylanilino)methyl]benzonitrile
SMILESCc1c(Br)cccc1NCc1cccc(C#N)c1
InChIInChI=1S/C15H13BrN2/c1-11-14(16)6-3-7-15(11)18-10-13-5-2-4-12(8-13)9-17/h2-8,18H,10H2,1H3
InChIKeyTYIBGXAMLIHFFQ-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.24
Rot. Bonds3

About 3-[(3-bromo-2-methylanilino)methyl]benzonitrile

3-[(3-bromo-2-methylanilino)methyl]benzonitrile (PubChem CID 103731134) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 3-[(3-bromo-2-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-bromo-2-methylanilino)methyl]benzonitrile
PubChem CID103731134
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name3-[(3-bromo-2-methylanilino)methyl]benzonitrile
SMILESCc1c(Br)cccc1NCc1cccc(C#N)c1
InChIInChI=1S/C15H13BrN2/c1-11-14(16)6-3-7-15(11)18-10-13-5-2-4-12(8-13)9-17/h2-8,18H,10H2,1H3
InChIKeyTYIBGXAMLIHFFQ-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

Analyze 3-[(3-bromo-2-methylanilino)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513
methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
CID 43714422
3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28991857
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 113352961
3-bromo-2-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 107630013
4-[(3-bromo-2-methylanilino)methyl]-2,6-dimethylphenol
CID 107629630
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-[(2-amino-3-chloroanilino)methyl]benzonitrile
CID 113458616
3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
CID 103818313
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile
CID 60792859

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-methylanilino)methyl]benzonitrile?
The IUPAC name of 3-[(3-bromo-2-methylanilino)methyl]benzonitrile (CID 103731134) is 3-[(3-bromo-2-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-bromo-2-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(3-bromo-2-methylanilino)methyl]benzonitrile is Cc1c(Br)cccc1NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-bromo-2-methylanilino)methyl]benzonitrile?
The InChIKey is TYIBGXAMLIHFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c1-11-14(16)6-3-7-15(11)18-10-13-5-2-4-12(8-13)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 3-[(3-bromo-2-methylanilino)methyl]benzonitrile?
3-[(3-bromo-2-methylanilino)methyl]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 3-[(3-bromo-2-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 103731134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).