N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine

C20H28N2O2S — CID 120912594

IUPACN'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
SMILESCOc1cc(CN(CCN)CCc2ccccc2)c(SC)cc1OC
InChIInChI=1S/C20H28N2O2S/c1-23-18-13-17(20(25-3)14-19(18)24-2)15-22(12-10-21)11-9-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15,21H2,1-3H3
InChIKeyRTCAZUGYJMSKHG-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.43
Rot. Bonds10

About N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine

N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine (PubChem CID 120912594) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
PubChem CID120912594
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC NameN'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
SMILESCOc1cc(CN(CCN)CCc2ccccc2)c(SC)cc1OC
InChIInChI=1S/C20H28N2O2S/c1-23-18-13-17(20(25-3)14-19(18)24-2)15-22(12-10-21)11-9-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15,21H2,1-3H3
InChIKeyRTCAZUGYJMSKHG-UHFFFAOYSA-N
XLogP3.43
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912637
N'-[[2-(difluoromethoxy)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872284
N'-[(3-methoxythiophen-2-yl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912913
N'-[(3-methoxythiophen-2-yl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120912912
2-[[2-aminoethyl(2-phenylethyl)amino]methyl]-5-methoxypyran-4-one;hydrochloride
CID 120871851
N'-[(2,4-difluorophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120871833
2-[(2-methoxyphenyl)methyl-(2-phenylethyl)amino]ethanol
CID 110932203
N'-(2-methoxyethyl)-N'-(2-phenylethyl)ethane-1,2-diamine
CID 115869763
N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 39423483
2-[2-aminoethyl(2-phenylethyl)amino]-N-(3,4-dimethoxyphenyl)acetamide;hydrochloride
CID 120871664
N'-[(6-fluoroquinolin-8-yl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120912960
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
CID 141000405

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine?
The IUPAC name of N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine (CID 120912594) is N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine is COc1cc(CN(CCN)CCc2ccccc2)c(SC)cc1OC.
What is the InChIKey of N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine?
The InChIKey is RTCAZUGYJMSKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-23-18-13-17(20(25-3)14-19(18)24-2)15-22(12-10-21)11-9-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15,21H2,1-3H3.
What are the key properties of N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine?
N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine has a molecular weight of 360.52 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine is sourced from PubChem (CID 120912594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).