1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

C13H19ClN2O2S — CID 112658319

IUPAC1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)C(CN)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H19ClN2O2S/c1-16(3-4-19-2)11(7-15)9-5-10(14)13-12(6-9)17-8-18-13/h5-6,11H,3-4,7-8,15H2,1-2H3
InChIKeySCNXAPGRYOHYQA-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.36
Rot. Bonds6

About 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 112658319) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID112658319
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)C(CN)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H19ClN2O2S/c1-16(3-4-19-2)11(7-15)9-5-10(14)13-12(6-9)17-8-18-13/h5-6,11H,3-4,7-8,15H2,1-2H3
InChIKeySCNXAPGRYOHYQA-UHFFFAOYSA-N
XLogP2.36
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine with MolForge

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Related Compounds

1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 43294662
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine
CID 43263222
1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 106528761
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
N-methyl-N-(2-methylsulfanylethyl)-1-phenylethane-1,2-diamine
CID 112657406
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
CID 81058893
1-(2-chlorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657428
1-(4-bromophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657404
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
1-(4-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657342
1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine
CID 65381952

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 112658319) is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is CSCCN(C)C(CN)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is SCNXAPGRYOHYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-16(3-4-19-2)11(7-15)9-5-10(14)13-12(6-9)17-8-18-13/h5-6,11H,3-4,7-8,15H2,1-2H3.
What are the key properties of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 302.83 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 112658319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).