1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine

C15H23NO3S — CID 64628475

IUPAC1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine
SMILESCCNC(CSCCCOC)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO3S/c1-3-16-13(10-20-8-4-7-17-2)12-5-6-14-15(9-12)19-11-18-14/h5-6,9,13,16H,3-4,7-8,10-11H2,1-2H3
InChIKeyJDHIMWRUIXBDOX-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.84
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine

1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine (PubChem CID 64628475) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine
PubChem CID64628475
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine
SMILESCCNC(CSCCCOC)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO3S/c1-3-16-13(10-20-8-4-7-17-2)12-5-6-14-15(9-12)19-11-18-14/h5-6,9,13,16H,3-4,7-8,10-11H2,1-2H3
InChIKeyJDHIMWRUIXBDOX-UHFFFAOYSA-N
XLogP2.84
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 64609651
N-ethyl-2-(3-methoxypropylsulfanyl)-1-naphthalen-2-ylethanamine
CID 64626467
N-ethyl-1-(3-methoxyphenyl)-2-(3-methoxypropylsulfanyl)ethanamine
CID 64625668
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
1-(1,3-benzodioxol-5-yl)-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine
CID 64648038
2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
CID 64609867
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64613831
1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66274557
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
CID 43489246
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-4-methoxy-3-methylbutan-1-amine
CID 105143343
2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64611504

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine (CID 64628475) is 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine is CCNC(CSCCCOC)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine?
The InChIKey is JDHIMWRUIXBDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-16-13(10-20-8-4-7-17-2)12-5-6-14-15(9-12)19-11-18-14/h5-6,9,13,16H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine has a molecular weight of 297.42 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine is sourced from PubChem (CID 64628475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).