N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine

C13H22N2S — CID 112666020

IUPACN'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)CCNc1cccc(C)c1
InChIInChI=1S/C13H22N2S/c1-12-5-4-6-13(11-12)14-7-8-15(2)9-10-16-3/h4-6,11,14H,7-10H2,1-3H3
InChIKeyKYXJUHUKPNJCMB-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.70
Rot. Bonds7

About N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine

N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 112666020) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID112666020
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)CCNc1cccc(C)c1
InChIInChI=1S/C13H22N2S/c1-12-5-4-6-13(11-12)14-7-8-15(2)9-10-16-3/h4-6,11,14H,7-10H2,1-3H3
InChIKeyKYXJUHUKPNJCMB-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
N'-(cyclopropylmethyl)-N'-methyl-N-(3-methylphenyl)ethane-1,2-diamine
CID 62561610
N'-methyl-N'-(2-methylbutyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 62560569
N'-(3,5-dimethylphenyl)-N'-methyl-N-(3-methylphenyl)ethane-1,2-diamine
CID 63501684
N'-methyl-N-(3-methylphenyl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62560213
N'-methyl-N'-[(2-methylfuran-3-yl)methyl]-N-(3-methylphenyl)ethane-1,2-diamine
CID 62558100
N'-ethyl-N-(3-methylphenyl)-N'-propylethane-1,2-diamine
CID 62575820
N'-ethyl-N,N-dimethyl-N'-[2-(3-methylanilino)ethyl]propane-1,3-diamine
CID 102997765
N-(3-bromophenyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62559074
2-N-ethyl-1-N,1-N-dimethyl-2-N-[2-(3-methylanilino)ethyl]propane-1,2-diamine
CID 103191842
N'-butan-2-yl-N'-ethyl-N-(3-methylphenyl)ethane-1,2-diamine
CID 62561849
N-(3,4-dimethylphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806214

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 112666020) is N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine is CSCCN(C)CCNc1cccc(C)c1.
What is the InChIKey of N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is KYXJUHUKPNJCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-12-5-4-6-13(11-12)14-7-8-15(2)9-10-16-3/h4-6,11,14H,7-10H2,1-3H3.
What are the key properties of N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 238.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 112666020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).