1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine

C15H21NO3 — CID 103905055

IUPAC1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine
SMILESC=CCCOCCNC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO3/c1-3-4-8-17-9-7-16-12(2)13-5-6-14-15(10-13)19-11-18-14/h3,5-6,10,12,16H,1,4,7-9,11H2,2H3
InChIKeyQLWPIJWQKRQBBE-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.66
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine

1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine (PubChem CID 103905055) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine
PubChem CID103905055
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine
SMILESC=CCCOCCNC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO3/c1-3-4-8-17-9-7-16-12(2)13-5-6-14-15(10-13)19-11-18-14/h3,5-6,10,12,16H,1,4,7-9,11H2,2H3
InChIKeyQLWPIJWQKRQBBE-UHFFFAOYSA-N
XLogP2.66
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
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

N-(2-butoxyethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 61169295
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethenoxypropan-1-amine
CID 43207293
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine
CID 113348615
1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
CID 103904485
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
N-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63314707
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-(1,3-benzodioxol-5-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 113348671

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine (CID 103905055) is 1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine is C=CCCOCCNC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine?
The InChIKey is QLWPIJWQKRQBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-8-17-9-7-16-12(2)13-5-6-14-15(10-13)19-11-18-14/h3,5-6,10,12,16H,1,4,7-9,11H2,2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine has a molecular weight of 263.34 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(2-but-3-enoxyethyl)ethanamine is sourced from PubChem (CID 103905055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).