1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine

C18H29NO2 — CID 43490459

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H29NO2/c1-3-5-6-7-8-9-16(19-4-2)15-10-11-17-18(14-15)21-13-12-20-17/h10-11,14,16,19H,3-9,12-13H2,1-2H3
InChIKeyAEPPDBFHRMCXLV-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.47
Rot. Bonds9

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine (PubChem CID 43490459) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
PubChem CID43490459
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H29NO2/c1-3-5-6-7-8-9-16(19-4-2)15-10-11-17-18(14-15)21-13-12-20-17/h10-11,14,16,19H,3-9,12-13H2,1-2H3
InChIKeyAEPPDBFHRMCXLV-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylheptan-1-amine
CID 114752389
1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyloctan-1-amine
CID 63503929
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N',N'-triethylpropane-1,3-diamine
CID 79094602
6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
CID 22079611
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(3,4-dihydro-2H-chromen-6-yl)-N-ethylpentan-1-amine
CID 61026967
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine (CID 43490459) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine is CCCCCCCC(NCC)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine?
The InChIKey is AEPPDBFHRMCXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-5-6-7-8-9-16(19-4-2)15-10-11-17-18(14-15)21-13-12-20-17/h10-11,14,16,19H,3-9,12-13H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine is sourced from PubChem (CID 43490459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).