4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid

C14H15N3O2 — CID 82795636

IUPAC4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid
SMILESCc1cccnc1CNc1cc(C(=O)O)ccc1N
InChIInChI=1S/C14H15N3O2/c1-9-3-2-6-16-13(9)8-17-12-7-10(14(18)19)4-5-11(12)15/h2-7,17H,8,15H2,1H3,(H,18,19)
InChIKeyRQVWLMKMWPFZAI-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.28
Rot. Bonds4

About 4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid

4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid (PubChem CID 82795636) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid
PubChem CID82795636
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid
SMILESCc1cccnc1CNc1cc(C(=O)O)ccc1N
InChIInChI=1S/C14H15N3O2/c1-9-3-2-6-16-13(9)8-17-12-7-10(14(18)19)4-5-11(12)15/h2-7,17H,8,15H2,1H3,(H,18,19)
InChIKeyRQVWLMKMWPFZAI-UHFFFAOYSA-N
XLogP2.28
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine
CID 63305875
3-[(3-methyl-2-pyridinyl)methylcarbamoyl]benzoic acid
CID 63309087
4-[(3-methyl-2-pyridinyl)methylamino]benzamide
CID 112649993
4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine
CID 66077847
4-amino-3-(2-pyridin-2-ylethylamino)benzoic acid
CID 82785039
4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 82785079
6-N-[(3-methyl-2-pyridinyl)methyl]quinoline-5,6-diamine
CID 63305883
2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
CID 66094598
3-amino-4-[(3-methyl-2-pyridinyl)methylamino]benzonitrile
CID 63305745
4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 114167709
2-hydroxy-2-methyl-3-[(3-methyl-2-pyridinyl)methylamino]propanoic acid
CID 104644480
3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
CID 6472477

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid?
The IUPAC name of 4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid (CID 82795636) is 4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid.
What is the SMILES notation for 4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid?
The canonical SMILES for 4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid is Cc1cccnc1CNc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid?
The InChIKey is RQVWLMKMWPFZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-3-2-6-16-13(9)8-17-12-7-10(14(18)19)4-5-11(12)15/h2-7,17H,8,15H2,1H3,(H,18,19).
What are the key properties of 4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid?
4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid is sourced from PubChem (CID 82795636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).