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

C15H29NO2 — CID 55021504

IUPAC1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COCC(O)CNCCC1=CCCCC1
InChIInChI=1S/C15H29NO2/c1-13(2)11-18-12-15(17)10-16-9-8-14-6-4-3-5-7-14/h6,13,15-17H,3-5,7-12H2,1-2H3
InChIKeyCOBAKJSJNZKSSX-UHFFFAOYSA-N
MW255.40 g/mol
LogP2.50
Rot. Bonds9

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

1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 55021504) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID55021504
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COCC(O)CNCCC1=CCCCC1
InChIInChI=1S/C15H29NO2/c1-13(2)11-18-12-15(17)10-16-9-8-14-6-4-3-5-7-14/h6,13,15-17H,3-5,7-12H2,1-2H3
InChIKeyCOBAKJSJNZKSSX-UHFFFAOYSA-N
XLogP2.50
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.50
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-(2-methylpropoxy)propan-2-ol?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol (CID 55021504) is 1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol is CC(C)COCC(O)CNCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is COBAKJSJNZKSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-13(2)11-18-12-15(17)10-16-9-8-14-6-4-3-5-7-14/h6,13,15-17H,3-5,7-12H2,1-2H3.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol?
1-[2-(cyclohexen-1-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 255.40 g/mol, XLogP of 2.50, 9 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-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 55021504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).