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

C14H19N3O2 — CID 82785091

IUPAC4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid
SMILESNc1ccc(C(=O)O)cc1NC1CCN(C2CC2)C1
InChIInChI=1S/C14H19N3O2/c15-12-4-1-9(14(18)19)7-13(12)16-10-5-6-17(8-10)11-2-3-11/h1,4,7,10-11,16H,2-3,5-6,8,15H2,(H,18,19)
InChIKeyGADRQHPVWOWVRW-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.62
Rot. Bonds4

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

4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid (PubChem CID 82785091) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid
PubChem CID82785091
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid
SMILESNc1ccc(C(=O)O)cc1NC1CCN(C2CC2)C1
InChIInChI=1S/C14H19N3O2/c15-12-4-1-9(14(18)19)7-13(12)16-10-5-6-17(8-10)11-2-3-11/h1,4,7,10-11,16H,2-3,5-6,8,15H2,(H,18,19)
InChIKeyGADRQHPVWOWVRW-UHFFFAOYSA-N
XLogP1.62
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-cyclopropylpyrrolidin-3-yl)amino]-4-methoxybenzoic acid
CID 63742450
4-chloro-2-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid
CID 63081661
2-N-(1-cyclopropylpyrrolidin-3-yl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001604
4-amino-3-(cyclopropylamino)benzamide
CID 63355783
4-amino-N-(1-cyclopropylpiperidin-4-yl)-3-methylbenzamide
CID 43711761
N-(1-cyclopropylpyrrolidin-3-yl)-3,4-difluorobenzamide
CID 47938545
1-N-(1-cyclopropylpyrrolidin-3-yl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590220
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632
4-amino-N-methyl-3-[(1-methylpiperidin-4-yl)amino]benzamide
CID 63357031
4-amino-3,5-dichloro-N-(1-cyclopropylpyrrolidin-3-yl)benzamide
CID 82833146
2-amino-N-(1-cyclopropylpyrrolidin-3-yl)pyridine-4-carboxamide
CID 62161092
3-bromo-4-chloro-N-(1-cyclopropylpyrrolidin-3-yl)benzamide
CID 103841788

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid?
The IUPAC name of 4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid (CID 82785091) is 4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid?
The canonical SMILES for 4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid is Nc1ccc(C(=O)O)cc1NC1CCN(C2CC2)C1.
What is the InChIKey of 4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid?
The InChIKey is GADRQHPVWOWVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c15-12-4-1-9(14(18)19)7-13(12)16-10-5-6-17(8-10)11-2-3-11/h1,4,7,10-11,16H,2-3,5-6,8,15H2,(H,18,19).
What are the key properties of 4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid?
4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 82785091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).