1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine

C16H27NO2S — CID 107760365

IUPAC1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine
SMILESCNC(CS(=O)(=O)CCC(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO2S/c1-12(2)8-9-20(18,19)11-16(17-5)15-7-6-13(3)14(4)10-15/h6-7,10,12,16-17H,8-9,11H2,1-5H3
InChIKeyQRKQQTRKUIEZHF-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.02
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine

1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine (PubChem CID 107760365) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine
PubChem CID107760365
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine
SMILESCNC(CS(=O)(=O)CCC(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO2S/c1-12(2)8-9-20(18,19)11-16(17-5)15-7-6-13(3)14(4)10-15/h6-7,10,12,16-17H,8-9,11H2,1-5H3
InChIKeyQRKQQTRKUIEZHF-UHFFFAOYSA-N
XLogP3.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-N-(3-methylsulfonylpropyl)cyclopentan-1-amine
CID 72014632
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CID 145949682
N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-N-methylpropane-1-sulfonamide
CID 57467219
N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
CID 57467301
N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide
CID 57471434
3-(Benzylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 24251361
1-(4-methylsulfonylphenyl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 24685614
N-[1-(2,4-difluorophenyl)ethyl]-2-[(2,5-dimethylphenyl)methylsulfonyl]acetamide
CID 42948515
1-[4-(methylsulfonylmethyl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 51086177
N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 51086178
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea
CID 71969170
N-[3-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)propyl]ethanesulfonamide
CID 75427836

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine (CID 107760365) is 1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine is CNC(CS(=O)(=O)CCC(C)C)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine?
The InChIKey is QRKQQTRKUIEZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-12(2)8-9-20(18,19)11-16(17-5)15-7-6-13(3)14(4)10-15/h6-7,10,12,16-17H,8-9,11H2,1-5H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine?
1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine has a molecular weight of 297.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine is sourced from PubChem (CID 107760365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).