1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine

C15H23NO3S — CID 107758959

IUPAC1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
SMILESCCCCCS(=O)CC(NC)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO3S/c1-3-4-5-8-20(17)10-13(16-2)12-6-7-14-15(9-12)19-11-18-14/h6-7,9,13,16H,3-5,8,10-11H2,1-2H3
InChIKeyPXTMVJMQWCUIRY-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.61
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine

1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine (PubChem CID 107758959) 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-methyl-2-pentylsulfinylethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
PubChem CID107758959
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
SMILESCCCCCS(=O)CC(NC)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO3S/c1-3-4-5-8-20(17)10-13(16-2)12-6-7-14-15(9-12)19-11-18-14/h6-7,9,13,16H,3-5,8,10-11H2,1-2H3
InChIKeyPXTMVJMQWCUIRY-UHFFFAOYSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.61
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

2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 64653710
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine
CID 106496340
1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine
CID 107758786
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine
CID 64656413
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 64653919
5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
CID 116956150

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine (CID 107758959) is 1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine is CCCCCS(=O)CC(NC)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine?
The InChIKey is PXTMVJMQWCUIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-4-5-8-20(17)10-13(16-2)12-6-7-14-15(9-12)19-11-18-14/h6-7,9,13,16H,3-5,8,10-11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine?
1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine has a molecular weight of 297.42 g/mol, XLogP of 2.61, 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-methyl-2-pentylsulfinylethanamine is sourced from PubChem (CID 107758959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).