(5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol

C12H23NO — CID 166682850

IUPAC(5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol
SMILESCC(C)CN1CC(O)C/C=C\CC1C
InChIInChI=1S/C12H23NO/c1-10(2)8-13-9-12(14)7-5-4-6-11(13)3/h4-5,10-12,14H,6-9H2,1-3H3/b5-4-
InChIKeyVFYCZMFAAXDAKG-PLNGDYQASA-N
MW197.32 g/mol
LogP2.04
Rot. Bonds2

About (5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol

(5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol (PubChem CID 166682850) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol.

Molecular Properties

Compound Name(5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol
PubChem CID166682850
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol
SMILESCC(C)CN1CC(O)C/C=C\CC1C
InChIInChI=1S/C12H23NO/c1-10(2)8-13-9-12(14)7-5-4-6-11(13)3/h4-5,10-12,14H,6-9H2,1-3H3/b5-4-
InChIKeyVFYCZMFAAXDAKG-PLNGDYQASA-N
XLogP2.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.04
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 (5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol?
The IUPAC name of (5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol (CID 166682850) is (5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol.
What is the SMILES notation for (5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol?
The canonical SMILES for (5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol is CC(C)CN1CC(O)C/C=C\CC1C.
What is the InChIKey of (5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol?
The InChIKey is VFYCZMFAAXDAKG-PLNGDYQASA-N. The full InChI is InChI=1S/C12H23NO/c1-10(2)8-13-9-12(14)7-5-4-6-11(13)3/h4-5,10-12,14H,6-9H2,1-3H3/b5-4-.
What are the key properties of (5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol?
(5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol has a molecular weight of 197.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-8-methyl-1-(2-methylpropyl)-3,4,7,8-tetrahydro-2H-azocin-3-ol is sourced from PubChem (CID 166682850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).