4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid

C13H18N2O2 — CID 81466326

IUPAC4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid
SMILESCC1CC(Nc2ccc(C(=O)O)cc2)CN1C
InChIInChI=1S/C13H18N2O2/c1-9-7-12(8-15(9)2)14-11-5-3-10(4-6-11)13(16)17/h3-6,9,12,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyNPDXICJAJSOEOV-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.89
Rot. Bonds3

About 4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid

4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid (PubChem CID 81466326) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid
PubChem CID81466326
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid
SMILESCC1CC(Nc2ccc(C(=O)O)cc2)CN1C
InChIInChI=1S/C13H18N2O2/c1-9-7-12(8-15(9)2)14-11-5-3-10(4-6-11)13(16)17/h3-6,9,12,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyNPDXICJAJSOEOV-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(1,5-dimethylpyrrolidin-3-yl)amino]phenyl]cyclopropanecarboxamide
CID 81466509
N-(4-methoxyphenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466424
3-[(1,5-dimethylpyrrolidin-3-yl)amino]-N-propan-2-ylbenzamide
CID 81466811
[3-[(1,5-dimethylpyrrolidin-3-yl)amino]phenyl]urea
CID 81466059
4-[(1-acetylpiperidin-4-yl)amino]benzoic acid
CID 43774308
1,5-dimethyl-N-(4-propoxyphenyl)pyrrolidin-3-amine
CID 81466938
methyl 3-[(1,5-dimethylpyrrolidin-3-yl)amino]-4-fluorobenzoate
CID 81466913
N-(3,5-difluorophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466113
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
N-(6-bromonaphthalen-2-yl)-1,5-dimethylpyrrolidin-3-amine
CID 81467875
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466934
N-(1,5-dimethylpyrrolidin-3-yl)-1-methylpyrazol-4-amine
CID 81465823

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid?
The IUPAC name of 4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid (CID 81466326) is 4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid is CC1CC(Nc2ccc(C(=O)O)cc2)CN1C.
What is the InChIKey of 4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid?
The InChIKey is NPDXICJAJSOEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-7-12(8-15(9)2)14-11-5-3-10(4-6-11)13(16)17/h3-6,9,12,14H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid?
4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 81466326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).