4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid

C16H22N2O2 — CID 102727707

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
SMILESNc1cc(N2CCC[C@H]3CCCC[C@H]32)ccc1C(=O)O
InChIInChI=1S/C16H22N2O2/c17-14-10-12(7-8-13(14)16(19)20)18-9-3-5-11-4-1-2-6-15(11)18/h7-8,10-11,15H,1-6,9,17H2,(H,19,20)/t11-,15-/m1/s1
InChIKeyONJUQJBJEZRIEF-IAQYHMDHSA-N
MW274.36 g/mol
LogP3.13
Rot. Bonds2

About 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid (PubChem CID 102727707) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
PubChem CID102727707
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
SMILESNc1cc(N2CCC[C@H]3CCCC[C@H]32)ccc1C(=O)O
InChIInChI=1S/C16H22N2O2/c17-14-10-12(7-8-13(14)16(19)20)18-9-3-5-11-4-1-2-6-15(11)18/h7-8,10-11,15H,1-6,9,17H2,(H,19,20)/t11-,15-/m1/s1
InChIKeyONJUQJBJEZRIEF-IAQYHMDHSA-N
XLogP3.13
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
CID 102727692
1-[2-amino-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanone
CID 104528687
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide
CID 82751006
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pyridine-2-carboxylic acid
CID 102726689
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305
2-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzoic acid
CID 115545694
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-aminobenzoic acid
CID 115544942
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid
CID 63512763
2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid
CID 113419840
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 102726568
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone
CID 102726719

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid (CID 102727707) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid is Nc1cc(N2CCC[C@H]3CCCC[C@H]32)ccc1C(=O)O.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid?
The InChIKey is ONJUQJBJEZRIEF-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-14-10-12(7-8-13(14)16(19)20)18-9-3-5-11-4-1-2-6-15(11)18/h7-8,10-11,15H,1-6,9,17H2,(H,19,20)/t11-,15-/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid is sourced from PubChem (CID 102727707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).