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

C15H23N3O2 — CID 104500618

IUPAC2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCCN(CC)C1CCN(c2ccc(C(=O)O)c(N)c2)C1
InChIInChI=1S/C15H23N3O2/c1-3-17(4-2)12-7-8-18(10-12)11-5-6-13(15(19)20)14(16)9-11/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3,(H,19,20)
InChIKeyLLJGDZVOUGBRRH-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.89
Rot. Bonds5

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

2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid (PubChem CID 104500618) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
PubChem CID104500618
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCCN(CC)C1CCN(c2ccc(C(=O)O)c(N)c2)C1
InChIInChI=1S/C15H23N3O2/c1-3-17(4-2)12-7-8-18(10-12)11-5-6-13(15(19)20)14(16)9-11/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3,(H,19,20)
InChIKeyLLJGDZVOUGBRRH-UHFFFAOYSA-N
XLogP1.89
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.89
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-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid
CID 104500277
2-amino-4-(4-ethoxypiperidin-1-yl)benzoic acid
CID 113419739
2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 115546052
1-(3-aminophenyl)-N,N-diethylpyrrolidin-3-amine
CID 63168616
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787
1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 104529165
(2,4-diaminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63168429
2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
CID 104500811
2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzamide
CID 115546054
1-(3-amino-5-methylphenyl)-N,N-diethylpyrrolidin-3-amine
CID 112647755
2-amino-4-[cyclopropyl(ethyl)amino]benzoic acid
CID 104500225

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid (CID 104500618) is 2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid is CCN(CC)C1CCN(c2ccc(C(=O)O)c(N)c2)C1.
What is the InChIKey of 2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid?
The InChIKey is LLJGDZVOUGBRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-17(4-2)12-7-8-18(10-12)11-5-6-13(15(19)20)14(16)9-11/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid?
2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid has a molecular weight of 277.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 104500618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).