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

C17H33NO2 — CID 60634574

IUPAC1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCCC1=CCCCC1
InChIInChI=1S/C17H33NO2/c1-15(2)7-6-12-20-14-17(19)13-18-11-10-16-8-4-3-5-9-16/h8,15,17-19H,3-7,9-14H2,1-2H3
InChIKeyXYSHNBRUUKCWPU-UHFFFAOYSA-N
MW283.46 g/mol
LogP3.28
Rot. Bonds11

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

1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentoxy)propan-2-ol (PubChem CID 60634574) 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-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentoxy)propan-2-ol
PubChem CID60634574
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCCC1=CCCCC1
InChIInChI=1S/C17H33NO2/c1-15(2)7-6-12-20-14-17(19)13-18-11-10-16-8-4-3-5-9-16/h8,15,17-19H,3-7,9-14H2,1-2H3
InChIKeyXYSHNBRUUKCWPU-UHFFFAOYSA-N
XLogP3.28
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
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-methylpentoxy)propan-2-ol?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentoxy)propan-2-ol (CID 60634574) is 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentoxy)propan-2-ol is CC(C)CCCOCC(O)CNCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is XYSHNBRUUKCWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-15(2)7-6-12-20-14-17(19)13-18-11-10-16-8-4-3-5-9-16/h8,15,17-19H,3-7,9-14H2,1-2H3.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentoxy)propan-2-ol?
1-[2-(cyclohexen-1-yl)ethylamino]-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 283.46 g/mol, XLogP of 3.28, 11 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-methylpentoxy)propan-2-ol is sourced from PubChem (CID 60634574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).