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

C14H20N2O2 — CID 62710632

IUPAC4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
SMILESCc1ccc(C(=O)O)c(NCC2CCN(C)C2)c1
InChIInChI=1S/C14H20N2O2/c1-10-3-4-12(14(17)18)13(7-10)15-8-11-5-6-16(2)9-11/h3-4,7,11,15H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyYGUAJGRMWLGJOB-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.06
Rot. Bonds4

About 4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid

4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid (PubChem CID 62710632) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
PubChem CID62710632
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
SMILESCc1ccc(C(=O)O)c(NCC2CCN(C)C2)c1
InChIInChI=1S/C14H20N2O2/c1-10-3-4-12(14(17)18)13(7-10)15-8-11-5-6-16(2)9-11/h3-4,7,11,15H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyYGUAJGRMWLGJOB-UHFFFAOYSA-N
XLogP2.06
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 107539976
methyl 5-methyl-2-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655467
4-methyl-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 62709432
4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid
CID 79356430
2-amino-5-[(1-methylpyrrolidin-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114194871
2-(cyclobutylmethylamino)-5-methylbenzoic acid
CID 62514472
2-[(4-ethylmorpholin-2-yl)methylamino]-4-methylbenzoic acid
CID 114400372
5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid
CID 55225101
5-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 60856626
2-chloro-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62654344
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
N-(2,4-dimethylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110857203

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid?
The IUPAC name of 4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid (CID 62710632) is 4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid?
The canonical SMILES for 4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid is Cc1ccc(C(=O)O)c(NCC2CCN(C)C2)c1.
What is the InChIKey of 4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid?
The InChIKey is YGUAJGRMWLGJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-3-4-12(14(17)18)13(7-10)15-8-11-5-6-16(2)9-11/h3-4,7,11,15H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid?
4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 62710632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).