2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid

C15H17N3O2 — CID 114954612

IUPAC2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
SMILESCc1ccncc1CNc1cc(C)c(N)c(C(=O)O)c1
InChIInChI=1S/C15H17N3O2/c1-9-3-4-17-7-11(9)8-18-12-5-10(2)14(16)13(6-12)15(19)20/h3-7,18H,8,16H2,1-2H3,(H,19,20)
InChIKeyBAPJWXMSWJSYGD-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.59
Rot. Bonds4

About 2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid

2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid (PubChem CID 114954612) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
PubChem CID114954612
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
SMILESCc1ccncc1CNc1cc(C)c(N)c(C(=O)O)c1
InChIInChI=1S/C15H17N3O2/c1-9-3-4-17-7-11(9)8-18-12-5-10(2)14(16)13(6-12)15(19)20/h3-7,18H,8,16H2,1-2H3,(H,19,20)
InChIKeyBAPJWXMSWJSYGD-UHFFFAOYSA-N
XLogP2.59
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.59
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-amino-5-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 106899340
4-ethyl-3-methyl-N-[(4-methyl-3-pyridinyl)methyl]aniline
CID 114078614
N-[(4-methyl-3-pyridinyl)methyl]pyridin-4-amine
CID 114956500
2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid
CID 106700569
2-[(4-methyl-3-pyridinyl)methylamino]pyridine-4-carboxylic acid
CID 114956408
2-amino-4-[(4-methyl-3-pyridinyl)methylamino]benzenesulfonamide
CID 114954565
2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid
CID 115358128
3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114957587
2-methyl-4-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,4-diamine
CID 114698439
3-methyl-3-[(4-methyl-3-pyridinyl)methylamino]butanamide
CID 104580210
2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid
CID 83143214
5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid
CID 167808184

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid?
The IUPAC name of 2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid (CID 114954612) is 2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid is Cc1ccncc1CNc1cc(C)c(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid?
The InChIKey is BAPJWXMSWJSYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-9-3-4-17-7-11(9)8-18-12-5-10(2)14(16)13(6-12)15(19)20/h3-7,18H,8,16H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid?
2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid is sourced from PubChem (CID 114954612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).