1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol

C13H25NO — CID 115756802

IUPAC1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNCC1CC=CCC1
InChIInChI=1S/C13H25NO/c1-3-9-13(2,15)11-14-10-12-7-5-4-6-8-12/h4-5,12,14-15H,3,6-11H2,1-2H3
InChIKeyOJQIBKXLLKZQLR-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.48
Rot. Bonds6

About 1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol

1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol (PubChem CID 115756802) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol
PubChem CID115756802
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNCC1CC=CCC1
InChIInChI=1S/C13H25NO/c1-3-9-13(2,15)11-14-10-12-7-5-4-6-8-12/h4-5,12,14-15H,3,6-11H2,1-2H3
InChIKeyOJQIBKXLLKZQLR-UHFFFAOYSA-N
XLogP2.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.48
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 1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol (CID 115756802) is 1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol is CCCC(C)(O)CNCC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol?
The InChIKey is OJQIBKXLLKZQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-3-9-13(2,15)11-14-10-12-7-5-4-6-8-12/h4-5,12,14-15H,3,6-11H2,1-2H3.
What are the key properties of 1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol?
1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol has a molecular weight of 211.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethylamino)-2-methylpentan-2-ol is sourced from PubChem (CID 115756802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).