3-[(5-bromo-2-methylanilino)methyl]benzonitrile

C15H13BrN2 — CID 43729513

IUPAC3-[(5-bromo-2-methylanilino)methyl]benzonitrile
SMILESCc1ccc(Br)cc1NCc1cccc(C#N)c1
InChIInChI=1S/C15H13BrN2/c1-11-5-6-14(16)8-15(11)18-10-13-4-2-3-12(7-13)9-17/h2-8,18H,10H2,1H3
InChIKeyQRASTNBIHWISGP-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.24
Rot. Bonds3

About 3-[(5-bromo-2-methylanilino)methyl]benzonitrile

3-[(5-bromo-2-methylanilino)methyl]benzonitrile (PubChem CID 43729513) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-methylanilino)methyl]benzonitrile
PubChem CID43729513
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name3-[(5-bromo-2-methylanilino)methyl]benzonitrile
SMILESCc1ccc(Br)cc1NCc1cccc(C#N)c1
InChIInChI=1S/C15H13BrN2/c1-11-5-6-14(16)8-15(11)18-10-13-4-2-3-12(7-13)9-17/h2-8,18H,10H2,1H3
InChIKeyQRASTNBIHWISGP-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-[(5-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

5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile
CID 60792859
3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide
CID 43726891
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28991857
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 113352961
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile
CID 62099106
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylanilino)methyl]benzonitrile?
The IUPAC name of 3-[(5-bromo-2-methylanilino)methyl]benzonitrile (CID 43729513) is 3-[(5-bromo-2-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-bromo-2-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(5-bromo-2-methylanilino)methyl]benzonitrile is Cc1ccc(Br)cc1NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(5-bromo-2-methylanilino)methyl]benzonitrile?
The InChIKey is QRASTNBIHWISGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c1-11-5-6-14(16)8-15(11)18-10-13-4-2-3-12(7-13)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 3-[(5-bromo-2-methylanilino)methyl]benzonitrile?
3-[(5-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-[(5-bromo-2-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 43729513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).