N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine

C12H20N2O2S — CID 115226937

IUPACN'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine
SMILESCNCNCc1cc(OC)c(SC)cc1OC
InChIInChI=1S/C12H20N2O2S/c1-13-8-14-7-9-5-11(16-3)12(17-4)6-10(9)15-2/h5-6,13-14H,7-8H2,1-4H3
InChIKeyIGLYSFSMKNLIQV-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.69
Rot. Bonds7

About N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine

N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine (PubChem CID 115226937) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine.

Molecular Properties

Compound NameN'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine
PubChem CID115226937
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine
SMILESCNCNCc1cc(OC)c(SC)cc1OC
InChIInChI=1S/C12H20N2O2S/c1-13-8-14-7-9-5-11(16-3)12(17-4)6-10(9)15-2/h5-6,13-14H,7-8H2,1-4H3
InChIKeyIGLYSFSMKNLIQV-UHFFFAOYSA-N
XLogP1.69
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
N-methyl-N'-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 113405170
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480
1-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]ethanol
CID 64988404
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde
CID 115223153
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
CID 115131167
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine
CID 115225983
1-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)ethanol
CID 117397134
1-(4,5-dimethoxy-2-methylsulfanylphenyl)-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103743388

Frequently Asked Questions

What is the IUPAC name of N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine?
The IUPAC name of N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine (CID 115226937) is N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine.
What is the SMILES notation for N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine?
The canonical SMILES for N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine is CNCNCc1cc(OC)c(SC)cc1OC.
What is the InChIKey of N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine?
The InChIKey is IGLYSFSMKNLIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-13-8-14-7-9-5-11(16-3)12(17-4)6-10(9)15-2/h5-6,13-14H,7-8H2,1-4H3.
What are the key properties of N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine?
N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine has a molecular weight of 256.37 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine is sourced from PubChem (CID 115226937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).