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

C13H18N2O2 — CID 62711351

IUPAC3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC1CCN(C)C1
InChIInChI=1S/C13H18N2O2/c1-9-7-10(13(16)17)3-4-12(9)14-11-5-6-15(2)8-11/h3-4,7,11,14H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyRWWJTBDXBYFJRP-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.81
Rot. Bonds3

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

3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid (PubChem CID 62711351) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
PubChem CID62711351
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC1CCN(C)C1
InChIInChI=1S/C13H18N2O2/c1-9-7-10(13(16)17)3-4-12(9)14-11-5-6-15(2)8-11/h3-4,7,11,14H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyRWWJTBDXBYFJRP-UHFFFAOYSA-N
XLogP1.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid
CID 65471841
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632
1-methyl-N-(2-methylphenyl)pyrrolidin-3-amine
CID 62976686
3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 114165050
6-[(1-methylpyrrolidin-3-yl)amino]pyridine-3-carboxylic acid
CID 61465352
4-fluoro-3-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 62975237
3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763
ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 62976697
2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 79837986
4-chloro-3-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 62975050
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid
CID 54949787

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid?
The IUPAC name of 3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid (CID 62711351) is 3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid is Cc1cc(C(=O)O)ccc1NC1CCN(C)C1.
What is the InChIKey of 3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid?
The InChIKey is RWWJTBDXBYFJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-7-10(13(16)17)3-4-12(9)14-11-5-6-15(2)8-11/h3-4,7,11,14H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid?
3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 62711351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).