1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol

C17H33NO2 — CID 60634601

IUPAC1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol
SMILESCC(C)CC(C)OCC(O)CNCCC1=CCCCC1
InChIInChI=1S/C17H33NO2/c1-14(2)11-15(3)20-13-17(19)12-18-10-9-16-7-5-4-6-8-16/h7,14-15,17-19H,4-6,8-13H2,1-3H3
InChIKeyLELSNWUNEIVNSR-UHFFFAOYSA-N
MW283.46 g/mol
LogP3.28
Rot. Bonds10

About 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol

1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol (PubChem CID 60634601) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol
PubChem CID60634601
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol
SMILESCC(C)CC(C)OCC(O)CNCCC1=CCCCC1
InChIInChI=1S/C17H33NO2/c1-14(2)11-15(3)20-13-17(19)12-18-10-9-16-7-5-4-6-8-16/h7,14-15,17-19H,4-6,8-13H2,1-3H3
InChIKeyLELSNWUNEIVNSR-UHFFFAOYSA-N
XLogP3.28
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol (CID 60634601) is 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol is CC(C)CC(C)OCC(O)CNCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol?
The InChIKey is LELSNWUNEIVNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-14(2)11-15(3)20-13-17(19)12-18-10-9-16-7-5-4-6-8-16/h7,14-15,17-19H,4-6,8-13H2,1-3H3.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol?
1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol has a molecular weight of 283.46 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentan-2-yloxy)propan-2-ol is sourced from PubChem (CID 60634601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).