2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid

C13H15N3O2 — CID 66116637

IUPAC2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid
SMILESCc1c(NCc2cncn2C)cccc1C(=O)O
InChIInChI=1S/C13H15N3O2/c1-9-11(13(17)18)4-3-5-12(9)15-7-10-6-14-8-16(10)2/h3-6,8,15H,7H2,1-2H3,(H,17,18)
InChIKeyFKUJSLQKPURGDI-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.04
Rot. Bonds4

About 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid

2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid (PubChem CID 66116637) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid
PubChem CID66116637
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid
SMILESCc1c(NCc2cncn2C)cccc1C(=O)O
InChIInChI=1S/C13H15N3O2/c1-9-11(13(17)18)4-3-5-12(9)15-7-10-6-14-8-16(10)2/h3-6,8,15H,7H2,1-2H3,(H,17,18)
InChIKeyFKUJSLQKPURGDI-UHFFFAOYSA-N
XLogP2.04
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 17058216
3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66117080
2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide
CID 66117075
2-methyl-3-[(3-propylimidazol-4-yl)methylamino]benzamide
CID 66130936
N,2-dimethyl-3-[(3-propylimidazol-4-yl)methylamino]benzamide
CID 66131145
3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid
CID 19624663
3-[(5-hydroxy-2-pyridinyl)methylamino]-2-methylbenzoic acid
CID 79784003
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid
CID 43737364
N-[(3-methylimidazol-4-yl)methyl]-2-pyrrolidin-1-ylaniline
CID 66117239
N,3-dimethyl-4-[(3-methylimidazol-4-yl)methylamino]benzamide
CID 66118950
N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 66119312

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid (CID 66116637) is 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid is Cc1c(NCc2cncn2C)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid?
The InChIKey is FKUJSLQKPURGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-11(13(17)18)4-3-5-12(9)15-7-10-6-14-8-16(10)2/h3-6,8,15H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid?
2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 66116637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).