1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine

C16H27NOS — CID 107760460

IUPAC1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine
SMILESCNC(CS(=O)CCC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C16H27NOS/c1-12(2)6-7-19(18)11-16(17-5)15-9-13(3)8-14(4)10-15/h8-10,12,16-17H,6-7,11H2,1-5H3
InChIKeyAPWROYNIUDUSFJ-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.36
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine

1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine (PubChem CID 107760460) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine
PubChem CID107760460
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine
SMILESCNC(CS(=O)CCC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C16H27NOS/c1-12(2)6-7-19(18)11-16(17-5)15-9-13(3)8-14(4)10-15/h8-10,12,16-17H,6-7,11H2,1-5H3
InChIKeyAPWROYNIUDUSFJ-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine
CID 107760593
1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine
CID 107758786
N-methyl-2-(2-methylpropylsulfinyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 64652449
N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine
CID 107758918
1-(3,5-dimethylphenyl)-N-methylhexan-1-amine
CID 115797265
1-(3,5-dimethylphenyl)-3-methoxy-N-methylpropan-1-amine
CID 61412351
1-(3,5-dimethylphenyl)-N,N',N'-trimethylpropane-1,3-diamine
CID 115346441
1-(3,5-dimethylphenyl)-N,3,3-trimethylbutan-1-amine
CID 63890228
1-(4-ethylphenyl)-N-methyl-2-propylsulfinylethanamine
CID 64651139
N,4-dimethyl-1-(2,4,6-trimethylphenyl)pentan-1-amine
CID 43484222
1-(3,5-dimethylphenyl)-N-methyl-2-(2,4,6-trimethylphenyl)ethanamine
CID 115828652
1-(3,5-dimethylphenyl)-4-methyl-N-propylpentan-1-amine
CID 63417237

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine (CID 107760460) is 1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine is CNC(CS(=O)CCC(C)C)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine?
The InChIKey is APWROYNIUDUSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-12(2)6-7-19(18)11-16(17-5)15-9-13(3)8-14(4)10-15/h8-10,12,16-17H,6-7,11H2,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine?
1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine has a molecular weight of 281.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine is sourced from PubChem (CID 107760460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).