1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine

C16H28N2O2S — CID 115985647

IUPAC1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)c1cccc(OC)c1OC
InChIInChI=1S/C16H28N2O2S/c1-6-12(11-21-5)18(2)14(10-17)13-8-7-9-15(19-3)16(13)20-4/h7-9,12,14H,6,10-11,17H2,1-5H3
InChIKeyOSQCDCIUIPAGES-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.78
Rot. Bonds9

About 1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine

1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine (PubChem CID 115985647) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
PubChem CID115985647
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)c1cccc(OC)c1OC
InChIInChI=1S/C16H28N2O2S/c1-6-12(11-21-5)18(2)14(10-17)13-8-7-9-15(19-3)16(13)20-4/h7-9,12,14H,6,10-11,17H2,1-5H3
InChIKeyOSQCDCIUIPAGES-UHFFFAOYSA-N
XLogP2.78
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dimethoxyphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273499
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985642
1-(2-ethoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 43570790
1-(2,3-dimethoxyphenyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine
CID 63879579
1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79841861
N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 112657591
(1S)-1-(2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 55278892
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658610
2-(2,3-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 3029784
1-(1-fluoropropyl)-2,3-dimethoxybenzene
CID 91020266
(1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171218798
2-(2,3-dimethoxyphenyl)butanal
CID 24973232

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine (CID 115985647) is 1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine is CCC(CSC)N(C)C(CN)c1cccc(OC)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The InChIKey is OSQCDCIUIPAGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-6-12(11-21-5)18(2)14(10-17)13-8-7-9-15(19-3)16(13)20-4/h7-9,12,14H,6,10-11,17H2,1-5H3.
What are the key properties of 1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine has a molecular weight of 312.48 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 115985647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).