1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine

C16H28N2S — CID 112657726

IUPAC1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine
SMILESCCC(N)C(c1ccc(C)cc1)N(C)C(C)CSC
InChIInChI=1S/C16H28N2S/c1-6-15(17)16(18(4)13(3)11-19-5)14-9-7-12(2)8-10-14/h7-10,13,15-16H,6,11,17H2,1-5H3
InChIKeyNSGGYALIBUMJMV-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.46
Rot. Bonds7

About 1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine

1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine (PubChem CID 112657726) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine
PubChem CID112657726
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine
SMILESCCC(N)C(c1ccc(C)cc1)N(C)C(C)CSC
InChIInChI=1S/C16H28N2S/c1-6-15(17)16(18(4)13(3)11-19-5)14-9-7-12(2)8-10-14/h7-10,13,15-16H,6,11,17H2,1-5H3
InChIKeyNSGGYALIBUMJMV-UHFFFAOYSA-N
XLogP3.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-methyl-1-(1-methylpyrazol-4-yl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine
CID 112657725
1-[[2-amino-1-(4-methylphenyl)butyl]-methylamino]propan-2-ol
CID 62333821
1-N-butan-2-yl-1-(4-methoxyphenyl)-1-N-methylbutane-1,2-diamine
CID 55016003
N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 112657591
(1S)-1-(4-methylphenyl)propan-1-amine
CID 7028357
1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)-1-(5-methylthiophen-2-yl)propane-1,2-diamine
CID 112657665
1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine
CID 112657564
1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine
CID 107748828
2-[[2-amino-1-(4-methylphenyl)butyl]-methylamino]cyclohexan-1-ol
CID 102631590
1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)-1-pyridin-3-ylpropane-1,2-diamine
CID 112657794
ethane;1-(4-methylphenyl)propan-1-amine
CID 142982263
1-N-methyl-1-(3-methylphenyl)-1-N-(2-methylsulfanylethyl)butane-1,2-diamine
CID 112657487

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine (CID 112657726) is 1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine is CCC(N)C(c1ccc(C)cc1)N(C)C(C)CSC.
What is the InChIKey of 1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine?
The InChIKey is NSGGYALIBUMJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-6-15(17)16(18(4)13(3)11-19-5)14-9-7-12(2)8-10-14/h7-10,13,15-16H,6,11,17H2,1-5H3.
What are the key properties of 1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine?
1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine has a molecular weight of 280.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-(4-methylphenyl)-1-N-(1-methylsulfanylpropan-2-yl)butane-1,2-diamine is sourced from PubChem (CID 112657726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).