1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine

C14H21NO3 — CID 43184014

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3/c1-10(2)5-6-16-8-12(15)11-3-4-13-14(7-11)18-9-17-13/h3-4,7,10,12H,5-6,8-9,15H2,1-2H3
InChIKeyTUFJLCNUCPAIIY-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.48
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine

1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine (PubChem CID 43184014) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
PubChem CID43184014
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3/c1-10(2)5-6-16-8-12(15)11-3-4-13-14(7-11)18-9-17-13/h3-4,7,10,12H,5-6,8-9,15H2,1-2H3
InChIKeyTUFJLCNUCPAIIY-UHFFFAOYSA-N
XLogP2.48
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine
CID 43183981
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxy)ethanamine
CID 43183932
1-(1,3-benzodioxol-5-yl)-2-(4-methylpentan-2-yloxy)ethanamine
CID 43184290
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104560709
1-(1,3-benzodioxol-5-yl)-2-cyclopentyloxyethanamine
CID 16796104
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-propan-2-ylethane-1,2-diamine
CID 43265749
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pentoxyethanamine
CID 43275048
1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine
CID 16789877

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine (CID 43184014) is 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine is CC(C)CCOCC(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine?
The InChIKey is TUFJLCNUCPAIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)5-6-16-8-12(15)11-3-4-13-14(7-11)18-9-17-13/h3-4,7,10,12H,5-6,8-9,15H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine?
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine has a molecular weight of 251.33 g/mol, XLogP of 2.48, 6 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)-2-(3-methylbutoxy)ethanamine is sourced from PubChem (CID 43184014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).