3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid

C14H19N3O2 — CID 112577822

IUPAC3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
SMILESNc1cccc(C(=O)O)c1NC1CN2CCC1CC2
InChIInChI=1S/C14H19N3O2/c15-11-3-1-2-10(14(18)19)13(11)16-12-8-17-6-4-9(12)5-7-17/h1-3,9,12,16H,4-8,15H2,(H,18,19)
InChIKeyWCBYLKRBAIKQHC-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.47
Rot. Bonds3

About 3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid

3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid (PubChem CID 112577822) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
PubChem CID112577822
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
SMILESNc1cccc(C(=O)O)c1NC1CN2CCC1CC2
InChIInChI=1S/C14H19N3O2/c15-11-3-1-2-10(14(18)19)13(11)16-12-8-17-6-4-9(12)5-7-17/h1-3,9,12,16H,4-8,15H2,(H,18,19)
InChIKeyWCBYLKRBAIKQHC-UHFFFAOYSA-N
XLogP1.47
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)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

3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
CID 112579046
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide
CID 43694209
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide
CID 115548331
3-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridazine-4-carboxylic acid
CID 80517876
3-amino-2-(thiolan-3-ylamino)benzoic acid
CID 103064531
2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid
CID 114194748
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid
CID 79523086
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 43321974
methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 61307614
3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid
CID 105364227
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine
CID 114041152

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid?
The IUPAC name of 3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid (CID 112577822) is 3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid.
What is the SMILES notation for 3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid?
The canonical SMILES for 3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid is Nc1cccc(C(=O)O)c1NC1CN2CCC1CC2.
What is the InChIKey of 3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid?
The InChIKey is WCBYLKRBAIKQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c15-11-3-1-2-10(14(18)19)13(11)16-12-8-17-6-4-9(12)5-7-17/h1-3,9,12,16H,4-8,15H2,(H,18,19).
What are the key properties of 3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid?
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid is sourced from PubChem (CID 112577822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).