3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine

C17H27NO2 — CID 4891899

IUPAC3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine
SMILESCCNCCC(CCC(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H27NO2/c1-4-18-10-9-14(6-5-13(2)3)15-7-8-16-17(11-15)20-12-19-16/h7-8,11,13-14,18H,4-6,9-10,12H2,1-3H3
InChIKeyFZIPBALKOKMKJE-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.93
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine

3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine (PubChem CID 4891899) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine
PubChem CID4891899
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine
SMILESCCNCCC(CCC(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H27NO2/c1-4-18-10-9-14(6-5-13(2)3)15-7-8-16-17(11-15)20-12-19-16/h7-8,11,13-14,18H,4-6,9-10,12H2,1-3H3
InChIKeyFZIPBALKOKMKJE-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.93
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

N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride
CID 52995037
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride
CID 44666607
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine (CID 4891899) is 3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine is CCNCCC(CCC(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine?
The InChIKey is FZIPBALKOKMKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-18-10-9-14(6-5-13(2)3)15-7-8-16-17(11-15)20-12-19-16/h7-8,11,13-14,18H,4-6,9-10,12H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine?
3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine is sourced from PubChem (CID 4891899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).