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

C15H26N2O2S — CID 64988748

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNCc1cc(OC)c(OC)cc1SC
InChIInChI=1S/C15H26N2O2S/c1-6-17(2)8-7-16-11-12-9-13(18-3)14(19-4)10-15(12)20-5/h9-10,16H,6-8,11H2,1-5H3
InChIKeyKTORTQTYQSKWTC-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.47
Rot. Bonds9

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

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine (PubChem CID 64988748) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
PubChem CID64988748
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNCc1cc(OC)c(OC)cc1SC
InChIInChI=1S/C15H26N2O2S/c1-6-17(2)8-7-16-11-12-9-13(18-3)14(19-4)10-15(12)20-5/h9-10,16H,6-8,11H2,1-5H3
InChIKeyKTORTQTYQSKWTC-UHFFFAOYSA-N
XLogP2.47
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.47
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-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-3-ethoxypropan-1-amine
CID 64989395
5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol
CID 107267848
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine
CID 103701687
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 64988879
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 64988977
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-ethylcyclobutan-1-amine
CID 115673856
1-(4,5-dimethoxy-2-methylsulfanylphenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103743388
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115646551
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82872962
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720726
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-methylpentan-2-amine
CID 115646562

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine (CID 64988748) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine is CCN(C)CCNCc1cc(OC)c(OC)cc1SC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is KTORTQTYQSKWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-6-17(2)8-7-16-11-12-9-13(18-3)14(19-4)10-15(12)20-5/h9-10,16H,6-8,11H2,1-5H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 298.45 g/mol, XLogP of 2.47, 9 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'-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 64988748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).