4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid

C15H15N3O3 — CID 104698663

IUPAC4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid
SMILESCN(C(=O)c1ccnc(CN)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15N3O3/c1-18(13-4-2-10(3-5-13)15(20)21)14(19)11-6-7-17-12(8-11)9-16/h2-8H,9,16H2,1H3,(H,20,21)
InChIKeyKFJHIUQMXNDNQH-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.52
Rot. Bonds4

About 4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid

4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid (PubChem CID 104698663) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid
PubChem CID104698663
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid
SMILESCN(C(=O)c1ccnc(CN)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15N3O3/c1-18(13-4-2-10(3-5-13)15(20)21)14(19)11-6-7-17-12(8-11)9-16/h2-8H,9,16H2,1H3,(H,20,21)
InChIKeyKFJHIUQMXNDNQH-UHFFFAOYSA-N
XLogP1.52
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-methoxy-N-methylpyridine-4-carboxamide
CID 114326324
2-(aminomethyl)-N,N-dipropylpyridine-4-carboxamide
CID 113277709
4-[methyl-(4-methylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730175
2-(aminomethyl)-N-methyl-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 114325571
2-(aminomethyl)-N-cyclohexyl-N-methylpyridine-4-carboxamide
CID 86223211
2-(aminomethyl)-N-methyl-N-(2-methylbutyl)pyridine-4-carboxamide
CID 114325623
4-[(4-ethylphenyl)-methylcarbamoyl]benzoic acid
CID 62004416
2-(aminomethyl)-N,N-bis(2-methoxyethyl)pyridine-4-carboxamide
CID 114325701
2-(aminomethyl)-N-(cyclopentylmethyl)-N-methylpyridine-4-carboxamide
CID 114326567
2-(aminomethyl)-N-methyl-N-[3-(methylamino)propyl]pyridine-4-carboxamide
CID 114326834
2-[[2-(aminomethyl)pyridine-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 114326521
2-(aminomethyl)-N-(3-hydroxypropyl)-N-propan-2-ylpyridine-4-carboxamide
CID 114326149

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid (CID 104698663) is 4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid is CN(C(=O)c1ccnc(CN)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid?
The InChIKey is KFJHIUQMXNDNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-18(13-4-2-10(3-5-13)15(20)21)14(19)11-6-7-17-12(8-11)9-16/h2-8H,9,16H2,1H3,(H,20,21).
What are the key properties of 4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid?
4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)pyridine-4-carbonyl]-methylamino]benzoic acid is sourced from PubChem (CID 104698663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).