2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C16H24N2O — CID 81095355

IUPAC2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1ccc(CN2CCC3(O)CCCCC3C2)cc1
InChIInChI=1S/C16H24N2O/c17-15-6-4-13(5-7-15)11-18-10-9-16(19)8-2-1-3-14(16)12-18/h4-7,14,19H,1-3,8-12,17H2
InChIKeyYCHPZUSXFOWLJI-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.40
Rot. Bonds2

About 2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81095355) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81095355
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1ccc(CN2CCC3(O)CCCCC3C2)cc1
InChIInChI=1S/C16H24N2O/c17-15-6-4-13(5-7-15)11-18-10-9-16(19)8-2-1-3-14(16)12-18/h4-7,14,19H,1-3,8-12,17H2
InChIKeyYCHPZUSXFOWLJI-UHFFFAOYSA-N
XLogP2.40
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-iodophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103510
4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide
CID 81096048
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107910
2-[(3-amino-4-methoxyphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81099811
2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114973
2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid
CID 74231456
2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 107878578
2-[(5-methylfuran-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115351
2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107935
(4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 77094068
(4aS,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 129419126
(4aR,8aS)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 129419127

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81095355) is 2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Nc1ccc(CN2CCC3(O)CCCCC3C2)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is YCHPZUSXFOWLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c17-15-6-4-13(5-7-15)11-18-10-9-16(19)8-2-1-3-14(16)12-18/h4-7,14,19H,1-3,8-12,17H2.
What are the key properties of 2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 260.38 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81095355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).