2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid

C14H16N2O2 — CID 17058216

IUPAC2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
SMILESCc1c(NCc2cccn2C)cccc1C(=O)O
InChIInChI=1S/C14H16N2O2/c1-10-12(14(17)18)6-3-7-13(10)15-9-11-5-4-8-16(11)2/h3-8,15H,9H2,1-2H3,(H,17,18)
InChIKeyIGHVZUMRXYZXOA-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.64
Rot. Bonds4

About 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid

2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid (PubChem CID 17058216) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
PubChem CID17058216
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
SMILESCc1c(NCc2cccn2C)cccc1C(=O)O
InChIInChI=1S/C14H16N2O2/c1-10-12(14(17)18)6-3-7-13(10)15-9-11-5-4-8-16(11)2/h3-8,15H,9H2,1-2H3,(H,17,18)
InChIKeyIGHVZUMRXYZXOA-UHFFFAOYSA-N
XLogP2.64
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 60756055
2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid
CID 66116637
N,2-dimethyl-3-[(1-propylpyrrol-2-yl)methylamino]benzamide
CID 66411550
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate
CID 66411733
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
3-[(5-hydroxy-2-pyridinyl)methylamino]-2-methylbenzoic acid
CID 79784003
2-methyl-3-(1H-pyrazol-5-ylmethylamino)benzoic acid
CID 43737364
3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid
CID 19624663
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid?
The IUPAC name of 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid (CID 17058216) is 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid is Cc1c(NCc2cccn2C)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid?
The InChIKey is IGHVZUMRXYZXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-12(14(17)18)6-3-7-13(10)15-9-11-5-4-8-16(11)2/h3-8,15H,9H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid?
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 17058216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).