3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol

C12H23NO — CID 103276133

IUPAC3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol
SMILESCC1=CC(C)CC(CNCCCO)C1
InChIInChI=1S/C12H23NO/c1-10-6-11(2)8-12(7-10)9-13-4-3-5-14/h6,10,12-14H,3-5,7-9H2,1-2H3
InChIKeyLYJZJQQEEHYIJJ-UHFFFAOYSA-N
MW197.32 g/mol
LogP1.95
Rot. Bonds5

About 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol

3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol (PubChem CID 103276133) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol
PubChem CID103276133
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol
SMILESCC1=CC(C)CC(CNCCCO)C1
InChIInChI=1S/C12H23NO/c1-10-6-11(2)8-12(7-10)9-13-4-3-5-14/h6,10,12-14H,3-5,7-9H2,1-2H3
InChIKeyLYJZJQQEEHYIJJ-UHFFFAOYSA-N
XLogP1.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol?
The IUPAC name of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol (CID 103276133) is 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol is CC1=CC(C)CC(CNCCCO)C1.
What is the InChIKey of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol?
The InChIKey is LYJZJQQEEHYIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-10-6-11(2)8-12(7-10)9-13-4-3-5-14/h6,10,12-14H,3-5,7-9H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol?
3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol has a molecular weight of 197.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]propan-1-ol is sourced from PubChem (CID 103276133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).