2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C18H28N2O — CID 103959060

IUPAC2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC[C@H](N)c1ccccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C18H28N2O/c1-2-16(19)15-8-3-4-9-17(15)20-12-11-18(21)10-6-5-7-14(18)13-20/h3-4,8-9,14,16,21H,2,5-7,10-13,19H2,1H3/t14?,16-,18?/m0/s1
InChIKeyQQXXEQGTTJNHKS-HQVVEAJESA-N
MW288.44 g/mol
LogP3.23
Rot. Bonds3

About 2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 103959060) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID103959060
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC[C@H](N)c1ccccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C18H28N2O/c1-2-16(19)15-8-3-4-9-17(15)20-12-11-18(21)10-6-5-7-14(18)13-20/h3-4,8-9,14,16,21H,2,5-7,10-13,19H2,1H3/t14?,16-,18?/m0/s1
InChIKeyQQXXEQGTTJNHKS-HQVVEAJESA-N
XLogP3.23
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 115996043
(1R)-1-[2-(8-azaspiro[4.5]decan-8-yl)phenyl]propan-1-amine
CID 103958889
1-[2-[(1S)-1-aminopropyl]phenyl]-4-methylpiperidin-4-ol
CID 103959062
2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095350
1-[2-(1-aminopropyl)phenyl]pyrrolidin-3-ol
CID 112678103
2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81098236
(1R)-1-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]propan-1-amine
CID 103959029
2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097071
(1S)-1-[2-(azepan-1-yl)phenyl]propan-1-amine
CID 103958428
1-[2-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]propan-1-amine
CID 115995211
(1S)-1-[2-(3,3-dimethylpyrrolidin-1-yl)phenyl]propan-1-amine
CID 103959036
1-[2-(4-cyclopropylpiperazin-1-yl)phenyl]propan-1-amine
CID 112677997

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 103959060) is 2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CC[C@H](N)c1ccccc1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is QQXXEQGTTJNHKS-HQVVEAJESA-N. The full InChI is InChI=1S/C18H28N2O/c1-2-16(19)15-8-3-4-9-17(15)20-12-11-18(21)10-6-5-7-14(18)13-20/h3-4,8-9,14,16,21H,2,5-7,10-13,19H2,1H3/t14?,16-,18?/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 288.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 103959060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).