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

C13H19NO2S — CID 64615340

IUPAC1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO2S/c1-3-6-17-8-11(14-2)10-4-5-12-13(7-10)16-9-15-12/h4-5,7,11,14H,3,6,8-9H2,1-2H3
InChIKeyRBIYUIUFQKMTCC-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.82
Rot. Bonds6

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

1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine (PubChem CID 64615340) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
PubChem CID64615340
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO2S/c1-3-6-17-8-11(14-2)10-4-5-12-13(7-10)16-9-15-12/h4-5,7,11,14H,3,6,8-9H2,1-2H3
InChIKeyRBIYUIUFQKMTCC-UHFFFAOYSA-N
XLogP2.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.82
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylsulfanylethyl]hydrazine
CID 105225854
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
1-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine
CID 64628475
N-methyl-1-phenyl-2-propylsulfanylethanamine
CID 64613859
1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604578
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188
1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
CID 107758959
2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 64609651
N-methyl-1-(4-propan-2-yloxyphenyl)-2-propylsulfanylethanamine
CID 64615512
1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950084
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-propylsulfanylethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine (CID 64615340) is 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine is CCCSCC(NC)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine?
The InChIKey is RBIYUIUFQKMTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-6-17-8-11(14-2)10-4-5-12-13(7-10)16-9-15-12/h4-5,7,11,14H,3,6,8-9H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine?
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine has a molecular weight of 253.37 g/mol, XLogP of 2.82, 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)-N-methyl-2-propylsulfanylethanamine is sourced from PubChem (CID 64615340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).