2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid

C13H19N3O2 — CID 113419808

IUPAC2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCN(C)C1CCN(c2ccc(C(=O)O)c(N)c2)C1
InChIInChI=1S/C13H19N3O2/c1-15(2)10-5-6-16(8-10)9-3-4-11(13(17)18)12(14)7-9/h3-4,7,10H,5-6,8,14H2,1-2H3,(H,17,18)
InChIKeyIXFVRRAHNDPOHE-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.11
Rot. Bonds3

About 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid

2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid (PubChem CID 113419808) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
PubChem CID113419808
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCN(C)C1CCN(c2ccc(C(=O)O)c(N)c2)C1
InChIInChI=1S/C13H19N3O2/c1-15(2)10-5-6-16(8-10)9-3-4-11(13(17)18)12(14)7-9/h3-4,7,10H,5-6,8,14H2,1-2H3,(H,17,18)
InChIKeyIXFVRRAHNDPOHE-UHFFFAOYSA-N
XLogP1.11
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 104500618
1-(3-amino-4-methylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164363
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide
CID 79467514
2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid
CID 104500277
[2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate
CID 175110263
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
2-amino-5-[4-(dimethylamino)piperidin-1-yl]benzamide
CID 61305728
2-amino-4-thiomorpholin-4-ylbenzoic acid
CID 104500038
2-amino-4-(4-ethoxypiperidin-1-yl)benzoic acid
CID 113419739
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63163842
1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 104529165

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid (CID 113419808) is 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid is CN(C)C1CCN(c2ccc(C(=O)O)c(N)c2)C1.
What is the InChIKey of 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The InChIKey is IXFVRRAHNDPOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15(2)10-5-6-16(8-10)9-3-4-11(13(17)18)12(14)7-9/h3-4,7,10H,5-6,8,14H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 113419808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).