2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol

C17H23NO3 — CID 106173895

IUPAC2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESOC(CNCCC1=CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23NO3/c19-15(12-18-8-7-13-3-1-2-4-13)14-5-6-16-17(11-14)21-10-9-20-16/h3,5-6,11,15,18-19H,1-2,4,7-10,12H2
InChIKeyDMVMIDNCGXPZFA-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol

2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (PubChem CID 106173895) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
PubChem CID106173895
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESOC(CNCCC1=CCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23NO3/c19-15(12-18-8-7-13-3-1-2-4-13)14-5-6-16-17(11-14)21-10-9-20-16/h3,5-6,11,15,18-19H,1-2,4,7-10,12H2
InChIKeyDMVMIDNCGXPZFA-UHFFFAOYSA-N
XLogP2.58
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-[2-(cyclopenten-1-yl)ethylamino]ethanol
CID 114153912
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
CID 82313552
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]oxamide
CID 124514997
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
CID 103904485
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-N-methylacetamide
CID 60901783
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
CID 106428478
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-4-methylpentan-2-ol
CID 107152410
2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,5-dichlorophenyl)ethanol
CID 106174226

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The IUPAC name of 2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (CID 106173895) is 2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.
What is the SMILES notation for 2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The canonical SMILES for 2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is OC(CNCCC1=CCCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The InChIKey is DMVMIDNCGXPZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-15(12-18-8-7-13-3-1-2-4-13)14-5-6-16-17(11-14)21-10-9-20-16/h3,5-6,11,15,18-19H,1-2,4,7-10,12H2.
What are the key properties of 2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol has a molecular weight of 289.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 106173895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).