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

C16H22N2O2 — CID 12784656

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
SMILESNc1ccc(N2CCC3CCCCC3C2)c(C(=O)O)c1
InChIInChI=1S/C16H22N2O2/c17-13-5-6-15(14(9-13)16(19)20)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2,(H,19,20)
InChIKeyDADPWHUJQRSREC-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.98
Rot. Bonds2

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid (PubChem CID 12784656) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
PubChem CID12784656
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
SMILESNc1ccc(N2CCC3CCCCC3C2)c(C(=O)O)c1
InChIInChI=1S/C16H22N2O2/c17-13-5-6-15(14(9-13)16(19)20)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2,(H,19,20)
InChIKeyDADPWHUJQRSREC-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid (CID 12784656) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid is Nc1ccc(N2CCC3CCCCC3C2)c(C(=O)O)c1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid?
The InChIKey is DADPWHUJQRSREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-13-5-6-15(14(9-13)16(19)20)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,17H2,(H,19,20).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.98, 2 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-1H-isoquinolin-2-yl)-5-aminobenzoic acid is sourced from PubChem (CID 12784656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).