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

C14H27NO2 — CID 55021478

IUPAC1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNCCC1=CCCCC1
InChIInChI=1S/C14H27NO2/c1-12(2)17-11-14(16)10-15-9-8-13-6-4-3-5-7-13/h6,12,14-16H,3-5,7-11H2,1-2H3
InChIKeyFDPNDLOKPWINJC-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.25
Rot. Bonds8

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

1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 55021478) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID55021478
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNCCC1=CCCCC1
InChIInChI=1S/C14H27NO2/c1-12(2)17-11-14(16)10-15-9-8-13-6-4-3-5-7-13/h6,12,14-16H,3-5,7-11H2,1-2H3
InChIKeyFDPNDLOKPWINJC-UHFFFAOYSA-N
XLogP2.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.25
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-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol (CID 55021478) is 1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CNCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is FDPNDLOKPWINJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-12(2)17-11-14(16)10-15-9-8-13-6-4-3-5-7-13/h6,12,14-16H,3-5,7-11H2,1-2H3.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol?
1-[2-(cyclohexen-1-yl)ethylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 241.37 g/mol, XLogP of 2.25, 8 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-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 55021478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).