2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid

C17H24N2O2 — CID 104824402

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid
SMILESNc1cccc(CN2CCCC3CCCCC32)c1C(=O)O
InChIInChI=1S/C17H24N2O2/c18-14-8-3-6-13(16(14)17(20)21)11-19-10-4-7-12-5-1-2-9-15(12)19/h3,6,8,12,15H,1-2,4-5,7,9-11,18H2,(H,20,21)
InChIKeyIYCARVJRSXSABX-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.12
Rot. Bonds3

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid (PubChem CID 104824402) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid
PubChem CID104824402
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid
SMILESNc1cccc(CN2CCCC3CCCCC32)c1C(=O)O
InChIInChI=1S/C17H24N2O2/c18-14-8-3-6-13(16(14)17(20)21)11-19-10-4-7-12-5-1-2-9-15(12)19/h3,6,8,12,15H,1-2,4-5,7,9-11,18H2,(H,20,21)
InChIKeyIYCARVJRSXSABX-UHFFFAOYSA-N
XLogP3.12
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic 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-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid
CID 102727074
2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 104824237
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-chloroaniline
CID 63746772
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639561
3-chloro-2-[(2-cyclopentylpyrrolidin-1-yl)methyl]aniline
CID 63745763
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline
CID 102725465
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)furan-2-carboxylic acid
CID 43628352
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-6-aminobenzoic acid
CID 104824795
2-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]aniline
CID 62495237
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate
CID 104824591
2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid
CID 104824853

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid (CID 104824402) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid is Nc1cccc(CN2CCCC3CCCCC32)c1C(=O)O.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid?
The InChIKey is IYCARVJRSXSABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c18-14-8-3-6-13(16(14)17(20)21)11-19-10-4-7-12-5-1-2-9-15(12)19/h3,6,8,12,15H,1-2,4-5,7,9-11,18H2,(H,20,21).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid has a molecular weight of 288.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid is sourced from PubChem (CID 104824402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).