1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one

C16H25NOS — CID 112662142

IUPAC1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one
SMILESCSCC(C)N(C)C(C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NOS/c1-11-7-8-15(9-12(11)2)16(18)14(4)17(5)13(3)10-19-6/h7-9,13-14H,10H2,1-6H3
InChIKeyOFESFHFGFWTXJM-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.56
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one

1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one (PubChem CID 112662142) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one
PubChem CID112662142
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one
SMILESCSCC(C)N(C)C(C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NOS/c1-11-7-8-15(9-12(11)2)16(18)14(4)17(5)13(3)10-19-6/h7-9,13-14H,10H2,1-6H3
InChIKeyOFESFHFGFWTXJM-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794892
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CID 79390731
1-(3,4-dimethylphenyl)-2-[furan-2-ylmethyl(methyl)amino]propan-1-one
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2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one
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2-[[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-(2-methylpropyl)amino]acetamide
CID 62035856
2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320
2-[cyclopropyl(3-methylbutyl)amino]-1-(3,4-dimethylphenyl)propan-1-one
CID 78944907
2-[methyl(pentan-3-yl)amino]-1-(4-methylphenyl)propan-1-one
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2-[(3,4-dimethylbenzoyl)-methylamino]propanoic acid
CID 62628336
1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one
CID 107767829
N-(1-aminopropan-2-yl)-N,3,4-trimethylbenzamide;hydrochloride
CID 119584915

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one (CID 112662142) is 1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one is CSCC(C)N(C)C(C)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one?
The InChIKey is OFESFHFGFWTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-11-7-8-15(9-12(11)2)16(18)14(4)17(5)13(3)10-19-6/h7-9,13-14H,10H2,1-6H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one?
1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one has a molecular weight of 279.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one is sourced from PubChem (CID 112662142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).