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

C12H24N2O — CID 104710852

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol
SMILESNCC(CO)N1CCC2CCCCC2C1
InChIInChI=1S/C12H24N2O/c13-7-12(9-15)14-6-5-10-3-1-2-4-11(10)8-14/h10-12,15H,1-9,13H2
InChIKeySSCMFQZINRMJHQ-UHFFFAOYSA-N
MW212.34 g/mol
LogP0.82
Rot. Bonds3

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol (PubChem CID 104710852) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol
PubChem CID104710852
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol
SMILESNCC(CO)N1CCC2CCCCC2C1
InChIInChI=1S/C12H24N2O/c13-7-12(9-15)14-6-5-10-3-1-2-4-11(10)8-14/h10-12,15H,1-9,13H2
InChIKeySSCMFQZINRMJHQ-UHFFFAOYSA-N
XLogP0.82
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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)-3-aminopropan-1-ol?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol (CID 104710852) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol is NCC(CO)N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol?
The InChIKey is SSCMFQZINRMJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c13-7-12(9-15)14-6-5-10-3-1-2-4-11(10)8-14/h10-12,15H,1-9,13H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-ol has a molecular weight of 212.34 g/mol, XLogP of 0.82, 3 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)-3-aminopropan-1-ol is sourced from PubChem (CID 104710852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).