2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol

C13H23NO — CID 24869430

IUPAC2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol
SMILESCC(C)(O)C1(C)NCCC2=C1CCCC2
InChIInChI=1S/C13H23NO/c1-12(2,15)13(3)11-7-5-4-6-10(11)8-9-14-13/h14-15H,4-9H2,1-3H3
InChIKeyFJKDXCUCVZMWBV-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.38
Rot. Bonds1

About 2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol

2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol (PubChem CID 24869430) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol
PubChem CID24869430
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol
SMILESCC(C)(O)C1(C)NCCC2=C1CCCC2
InChIInChI=1S/C13H23NO/c1-12(2,15)13(3)11-7-5-4-6-10(11)8-9-14-13/h14-15H,4-9H2,1-3H3
InChIKeyFJKDXCUCVZMWBV-UHFFFAOYSA-N
XLogP2.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol?
The IUPAC name of 2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol (CID 24869430) is 2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol.
What is the SMILES notation for 2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol?
The canonical SMILES for 2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol is CC(C)(O)C1(C)NCCC2=C1CCCC2.
What is the InChIKey of 2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol?
The InChIKey is FJKDXCUCVZMWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-12(2,15)13(3)11-7-5-4-6-10(11)8-9-14-13/h14-15H,4-9H2,1-3H3.
What are the key properties of 2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol?
2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol has a molecular weight of 209.33 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-yl)propan-2-ol is sourced from PubChem (CID 24869430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).