2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine

C17H19NO2S — CID 3116419

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CNCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO2S/c1-21-15-5-2-14(3-6-15)11-18-9-8-13-4-7-16-17(10-13)20-12-19-16/h2-7,10,18H,8-9,11-12H2,1H3
InChIKeyGFWDOHKLWLBZDU-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.47
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 3116419) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID3116419
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CNCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO2S/c1-21-15-5-2-14(3-6-15)11-18-9-8-13-4-7-16-17(10-13)20-12-19-16/h2-7,10,18H,8-9,11-12H2,1H3
InChIKeyGFWDOHKLWLBZDU-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.47
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

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2,2-tetradeuterioethanamine
CID 171439668
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
CID 171439702
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine (CID 3116419) is 2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine is CSc1ccc(CNCCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is GFWDOHKLWLBZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-21-15-5-2-14(3-6-15)11-18-9-8-13-4-7-16-17(10-13)20-12-19-16/h2-7,10,18H,8-9,11-12H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 301.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 3116419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).