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

C15H23N3O2 — CID 115546052

IUPAC2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCCN(CC)C1CCN(c2cccc(C(=O)O)c2N)C1
InChIInChI=1S/C15H23N3O2/c1-3-17(4-2)11-8-9-18(10-11)13-7-5-6-12(14(13)16)15(19)20/h5-7,11H,3-4,8-10,16H2,1-2H3,(H,19,20)
InChIKeyVTYJOKGEDVWKEU-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.89
Rot. Bonds5

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

2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid (PubChem CID 115546052) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
PubChem CID115546052
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCCN(CC)C1CCN(c2cccc(C(=O)O)c2N)C1
InChIInChI=1S/C15H23N3O2/c1-3-17(4-2)11-8-9-18(10-11)13-7-5-6-12(14(13)16)15(19)20/h5-7,11H,3-4,8-10,16H2,1-2H3,(H,19,20)
InChIKeyVTYJOKGEDVWKEU-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'}

Analyze 2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzamide
CID 115546054
1-(2-amino-3-fluorophenyl)-N,N-diethylpyrrolidin-3-amine
CID 63168224
1-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]propan-1-one
CID 115994623
2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 104500618
3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 76986850
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 115545789
1-(3-aminophenyl)-N,N-diethylpyrrolidin-3-amine
CID 63168616
1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-N,N-diethylpyrrolidin-3-amine
CID 63369298
1-[2-(2-aminoethyl)-3-chlorophenyl]-N,N-diethylpyrrolidin-3-amine
CID 63784820
2-chloro-6-[3-(diethylamino)pyrrolidin-1-yl]benzenecarboximidamide
CID 63170372
2-amino-3-(3-methoxypyrrolidin-1-yl)benzamide
CID 103537154

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid (CID 115546052) is 2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid is CCN(CC)C1CCN(c2cccc(C(=O)O)c2N)C1.
What is the InChIKey of 2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid?
The InChIKey is VTYJOKGEDVWKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-17(4-2)11-8-9-18(10-11)13-7-5-6-12(14(13)16)15(19)20/h5-7,11H,3-4,8-10,16H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid?
2-amino-3-[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-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 115546052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).