2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol

C10H17NO — CID 139617018

IUPAC2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol
SMILESCN1CCC2CC(O)CC=C2C1
InChIInChI=1S/C10H17NO/c1-11-5-4-8-6-10(12)3-2-9(8)7-11/h2,8,10,12H,3-7H2,1H3
InChIKeyIWLRNSQVJDZEFU-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.02
Rot. Bonds

About 2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol

2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol (PubChem CID 139617018) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol
PubChem CID139617018
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol
SMILESCN1CCC2CC(O)CC=C2C1
InChIInChI=1S/C10H17NO/c1-11-5-4-8-6-10(12)3-2-9(8)7-11/h2,8,10,12H,3-7H2,1H3
InChIKeyIWLRNSQVJDZEFU-UHFFFAOYSA-N
XLogP1.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
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-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol (CID 139617018) is 2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol is CN1CCC2CC(O)CC=C2C1.
What is the InChIKey of 2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol?
The InChIKey is IWLRNSQVJDZEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-11-5-4-8-6-10(12)3-2-9(8)7-11/h2,8,10,12H,3-7H2,1H3.
What are the key properties of 2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol?
2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol has a molecular weight of 167.25 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 139617018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).