1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine

C15H25NO2S — CID 104518652

IUPAC1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(C)c(C)c1)C(C)S(C)(=O)=O
InChIInChI=1S/C15H25NO2S/c1-6-9-16-15(13(4)19(5,17)18)14-8-7-11(2)12(3)10-14/h7-8,10,13,15-16H,6,9H2,1-5H3
InChIKeyBFNJHTCUMIBMJE-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.78
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine

1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 104518652) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
PubChem CID104518652
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(C)c(C)c1)C(C)S(C)(=O)=O
InChIInChI=1S/C15H25NO2S/c1-6-9-16-15(13(4)19(5,17)18)14-8-7-11(2)12(3)10-14/h7-8,10,13,15-16H,6,9H2,1-5H3
InChIKeyBFNJHTCUMIBMJE-UHFFFAOYSA-N
XLogP2.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-3,5-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518934
1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518693
1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518650
1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518874
2-methylsulfonyl-1-(5-methylthiophen-3-yl)-N-propylpropan-1-amine
CID 104991213
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518674
N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine
CID 80604825
1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 104519960
1-(3,4-dimethylphenyl)-2-methoxy-3-methyl-N-propylbutan-1-amine
CID 116720687
1-(3-cyclobutylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 105053631
N-ethyl-1-(4-fluoro-3,5-dimethylphenyl)-2-methylsulfonylpropan-1-amine
CID 104518932
1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol
CID 104521030

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine (CID 104518652) is 1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine is CCCNC(c1ccc(C)c(C)c1)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is BFNJHTCUMIBMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-6-9-16-15(13(4)19(5,17)18)14-8-7-11(2)12(3)10-14/h7-8,10,13,15-16H,6,9H2,1-5H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 283.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 104518652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).