1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol

C13H25NO2 — CID 103276814

IUPAC1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H25NO2/c1-10-4-11(2)6-12(5-10)7-14-8-13(15)9-16-3/h4,10,12-15H,5-9H2,1-3H3
InChIKeyYPZXUCJGUBRBPM-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.58
Rot. Bonds6

About 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol

1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol (PubChem CID 103276814) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol
PubChem CID103276814
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H25NO2/c1-10-4-11(2)6-12(5-10)7-14-8-13(15)9-16-3/h4,10,12-15H,5-9H2,1-3H3
InChIKeyYPZXUCJGUBRBPM-UHFFFAOYSA-N
XLogP1.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol (CID 103276814) is 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol is COCC(O)CNCC1CC(C)=CC(C)C1.
What is the InChIKey of 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol?
The InChIKey is YPZXUCJGUBRBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10-4-11(2)6-12(5-10)7-14-8-13(15)9-16-3/h4,10,12-15H,5-9H2,1-3H3.
What are the key properties of 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol?
1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol has a molecular weight of 227.35 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 103276814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).