4-[(3-cyano-N-methylanilino)methyl]benzoic acid

C16H14N2O2 — CID 62981168

IUPAC4-[(3-cyano-N-methylanilino)methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)c1
InChIInChI=1S/C16H14N2O2/c1-18(15-4-2-3-13(9-15)10-17)11-12-5-7-14(8-6-12)16(19)20/h2-9H,11H2,1H3,(H,19,20)
InChIKeyJOUDSQODQMRWOK-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.89
Rot. Bonds4

About 4-[(3-cyano-N-methylanilino)methyl]benzoic acid

4-[(3-cyano-N-methylanilino)methyl]benzoic acid (PubChem CID 62981168) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(3-cyano-N-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-cyano-N-methylanilino)methyl]benzoic acid
PubChem CID62981168
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-[(3-cyano-N-methylanilino)methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)c1
InChIInChI=1S/C16H14N2O2/c1-18(15-4-2-3-13(9-15)10-17)11-12-5-7-14(8-6-12)16(19)20/h2-9H,11H2,1H3,(H,19,20)
InChIKeyJOUDSQODQMRWOK-UHFFFAOYSA-N
XLogP2.89
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3-cyano-N-methylanilino)methyl]benzoic acid 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-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
CID 107452261
4-[(3-hydroxy-N-methylanilino)methyl]benzoic acid
CID 107736702
4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974357
3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid
CID 62981339
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62981695
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
3-[(3-amino-4-bromophenyl)methyl-methylamino]benzonitrile
CID 115557175
4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid
CID 64589145
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-N-methylanilino)methyl]benzoic acid?
The IUPAC name of 4-[(3-cyano-N-methylanilino)methyl]benzoic acid (CID 62981168) is 4-[(3-cyano-N-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-cyano-N-methylanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(3-cyano-N-methylanilino)methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)c1.
What is the InChIKey of 4-[(3-cyano-N-methylanilino)methyl]benzoic acid?
The InChIKey is JOUDSQODQMRWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-18(15-4-2-3-13(9-15)10-17)11-12-5-7-14(8-6-12)16(19)20/h2-9H,11H2,1H3,(H,19,20).
What are the key properties of 4-[(3-cyano-N-methylanilino)methyl]benzoic acid?
4-[(3-cyano-N-methylanilino)methyl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-N-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 62981168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).