4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid

C16H22N2O3 — CID 81108525

IUPAC4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H22N2O3/c17-13-9-11(15(19)20)4-5-14(13)18-8-7-16(21)6-2-1-3-12(16)10-18/h4-5,9,12,21H,1-3,6-8,10,17H2,(H,19,20)
InChIKeyAMWIJIQKBVRSED-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.10
Rot. Bonds2

About 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid

4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid (PubChem CID 81108525) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid.

Molecular Properties

Compound Name4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
PubChem CID81108525
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H22N2O3/c17-13-9-11(15(19)20)4-5-14(13)18-8-7-16(21)6-2-1-3-12(16)10-18/h4-5,9,12,21H,1-3,6-8,10,17H2,(H,19,20)
InChIKeyAMWIJIQKBVRSED-UHFFFAOYSA-N
XLogP2.10
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.10
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-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
CID 81099253
2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81100488
1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone
CID 81095824
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid
CID 81115228
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide
CID 81096252
3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid
CID 54888911
2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 137029537
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
3-amino-4-(3-methylazetidin-1-yl)benzoic acid
CID 79688779
2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81098236
2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095350
2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097157

Frequently Asked Questions

What is the IUPAC name of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid?
The IUPAC name of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid (CID 81108525) is 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid.
What is the SMILES notation for 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid?
The canonical SMILES for 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid is Nc1cc(C(=O)O)ccc1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid?
The InChIKey is AMWIJIQKBVRSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-13-9-11(15(19)20)4-5-14(13)18-8-7-16(21)6-2-1-3-12(16)10-18/h4-5,9,12,21H,1-3,6-8,10,17H2,(H,19,20).
What are the key properties of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid?
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid is sourced from PubChem (CID 81108525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).