N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine

C16H27NO2S — CID 64646093

IUPACN-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine
SMILESCCCNC(CS(=O)(=O)CCC)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO2S/c1-5-9-17-16(12-20(18,19)10-6-2)15-8-7-13(3)14(4)11-15/h7-8,11,16-17H,5-6,9-10,12H2,1-4H3
InChIKeyMFXIWMXICFGMMY-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.17
Rot. Bonds8

About N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine

N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine (PubChem CID 64646093) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine
PubChem CID64646093
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine
SMILESCCCNC(CS(=O)(=O)CCC)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO2S/c1-5-9-17-16(12-20(18,19)10-6-2)15-8-7-13(3)14(4)11-15/h7-8,11,16-17H,5-6,9-10,12H2,1-4H3
InChIKeyMFXIWMXICFGMMY-UHFFFAOYSA-N
XLogP3.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine
CID 64610659
1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine
CID 107760365
1-(3,4-dimethylphenyl)-4-methyl-N-propylpentan-1-amine
CID 43493981
3-(3,4-dimethylphenyl)-3-(propylamino)propanamide
CID 65235384
methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate
CID 64673783
methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235819
N-ethyl-1-(4-propylphenyl)-2-propylsulfonylethanamine
CID 64645122
1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004182
1-[2-(3,4-dimethylphenyl)-2-(propylamino)ethyl]pyridin-4-one
CID 62879481
1-(3,4-dimethylphenyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 103780942
N-[2-ethylsulfonyl-1-[4-(2-methylpropyl)phenyl]ethyl]propan-1-amine
CID 64645191
1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518652

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine (CID 64646093) is N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine is CCCNC(CS(=O)(=O)CCC)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine?
The InChIKey is MFXIWMXICFGMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-5-9-17-16(12-20(18,19)10-6-2)15-8-7-13(3)14(4)11-15/h7-8,11,16-17H,5-6,9-10,12H2,1-4H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine?
N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine is sourced from PubChem (CID 64646093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).