3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine

C16H27NO2S — CID 115848516

IUPAC3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H27NO2S/c1-6-8-17-15(7-9-20(5,18)19)16-13(3)10-12(2)11-14(16)4/h10-11,15,17H,6-9H2,1-5H3
InChIKeyHREPTLZOHNBZRL-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.09
Rot. Bonds7

About 3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine

3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine (PubChem CID 115848516) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine
PubChem CID115848516
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H27NO2S/c1-6-8-17-15(7-9-20(5,18)19)16-13(3)10-12(2)11-14(16)4/h10-11,15,17H,6-9H2,1-5H3
InChIKeyHREPTLZOHNBZRL-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dimethylphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848588
3-methyl-N-propyl-1-(2,4,6-trimethylphenyl)hexan-1-amine
CID 115845570
3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 62603368
N-[2-ethylsulfinyl-1-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 64651707
N-propyl-3-thiophen-3-yl-1-(2,4,6-trimethylphenyl)propan-1-amine
CID 115857109
1-(2,5-dimethylpyrazol-3-yl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 114984287
1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 62601882
N-[2-[(2-methylpropan-2-yl)oxy]-1-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 63475624
3-methylsulfonyl-1-(4-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine
CID 114984204
1-methylsulfonyl-N-propyl-3-(2,4,6-trimethylphenyl)propan-2-amine
CID 115601465
1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 55093898
N-methyl-2-methylsulfonyl-1-(2,4,6-trimethylphenyl)ethanamine
CID 62786079

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine (CID 115848516) is 3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine is CCCNC(CCS(C)(=O)=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine?
The InChIKey is HREPTLZOHNBZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-6-8-17-15(7-9-20(5,18)19)16-13(3)10-12(2)11-14(16)4/h10-11,15,17H,6-9H2,1-5H3.
What are the key properties of 3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine?
3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine is sourced from PubChem (CID 115848516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).