N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine

C13H19NO3S — CID 113473346

IUPACN-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
SMILESCCNCc1cc2c(cc1OCCSC)OCO2
InChIInChI=1S/C13H19NO3S/c1-3-14-8-10-6-12-13(17-9-16-12)7-11(10)15-4-5-18-2/h6-7,14H,3-5,8-9H2,1-2H3
InChIKeyKCEOKBNRIWRICK-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.27
Rot. Bonds7

About N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine

N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine (PubChem CID 113473346) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
PubChem CID113473346
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
SMILESCCNCc1cc2c(cc1OCCSC)OCO2
InChIInChI=1S/C13H19NO3S/c1-3-14-8-10-6-12-13(17-9-16-12)7-11(10)15-4-5-18-2/h6-7,14H,3-5,8-9H2,1-2H3
InChIKeyKCEOKBNRIWRICK-UHFFFAOYSA-N
XLogP2.27
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.27
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

N-ethyl-3-[[6-(ethylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanamide
CID 62326560
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771
methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
CID 63949508
N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine
CID 63061031
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
2-[[6-(ethylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanamide
CID 55012394
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 104805099
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
[6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 114268540
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962037

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine (CID 113473346) is N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine is CCNCc1cc2c(cc1OCCSC)OCO2.
What is the InChIKey of N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine?
The InChIKey is KCEOKBNRIWRICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-14-8-10-6-12-13(17-9-16-12)7-11(10)15-4-5-18-2/h6-7,14H,3-5,8-9H2,1-2H3.
What are the key properties of N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine?
N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine has a molecular weight of 269.37 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine is sourced from PubChem (CID 113473346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).