4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid

C14H11N3O2 — CID 64588346

IUPAC4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid
SMILESN#Cc1cccc(NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H11N3O2/c15-8-12-2-1-3-13(17-12)16-9-10-4-6-11(7-5-10)14(18)19/h1-7H,9H2,(H,16,17)(H,18,19)
InChIKeyLZIRBJIKSGQRCL-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.26
Rot. Bonds4

About 4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid

4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid (PubChem CID 64588346) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid
PubChem CID64588346
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid
SMILESN#Cc1cccc(NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H11N3O2/c15-8-12-2-1-3-13(17-12)16-9-10-4-6-11(7-5-10)14(18)19/h1-7H,9H2,(H,16,17)(H,18,19)
InChIKeyLZIRBJIKSGQRCL-UHFFFAOYSA-N
XLogP2.26
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(6-cyano-2-pyridinyl)amino]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

5-[[(6-cyano-2-pyridinyl)amino]methyl]pyridine-2-carboxylic acid
CID 81099512
6-[[4-(aminomethyl)phenyl]methylamino]pyridine-2-carbonitrile
CID 81090675
6-[(4-cyanophenyl)methylamino]pyridine-2-carboxylic acid
CID 62268952
4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid
CID 24705789
4-[[(6-cyano-2-pyridinyl)-methylamino]methyl]benzoic acid
CID 64589145
5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 64589940
3-bromo-4-[(6-cyano-2-pyridinyl)amino]benzoic acid
CID 64589353
2-[(6-cyano-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798120
2-[(6-cyano-2-pyridinyl)amino]-2-methylbutanoic acid
CID 79798018
6-[(3-hydroxy-4-methoxyphenyl)methylamino]pyridine-2-carbonitrile
CID 133392143
methyl 2-[(6-cyano-2-pyridinyl)amino]acetate
CID 64589954
6-(2H-tetrazol-5-ylmethylamino)pyridine-2-carbonitrile
CID 64589167

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid (CID 64588346) is 4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid is N#Cc1cccc(NCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid?
The InChIKey is LZIRBJIKSGQRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-8-12-2-1-3-13(17-12)16-9-10-4-6-11(7-5-10)14(18)19/h1-7H,9H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid?
4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-cyano-2-pyridinyl)amino]methyl]benzoic acid is sourced from PubChem (CID 64588346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).