1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine

C13H21NO2S — CID 82359986

IUPAC1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine
SMILESCCS(=O)(=O)C(C)C(N)c1ccc(C)c(C)c1
InChIInChI=1S/C13H21NO2S/c1-5-17(15,16)11(4)13(14)12-7-6-9(2)10(3)8-12/h6-8,11,13H,5,14H2,1-4H3
InChIKeyPXGXEKSLURJZNW-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.13
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine

1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine (PubChem CID 82359986) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine
PubChem CID82359986
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine
SMILESCCS(=O)(=O)C(C)C(N)c1ccc(C)c(C)c1
InChIInChI=1S/C13H21NO2S/c1-5-17(15,16)11(4)13(14)12-7-6-9(2)10(3)8-12/h6-8,11,13H,5,14H2,1-4H3
InChIKeyPXGXEKSLURJZNW-UHFFFAOYSA-N
XLogP2.13
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-2-ethylsulfonylpropan-1-amine
CID 82360034
(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
2-ethylsulfonyl-1-(3-methoxyphenyl)propan-1-amine
CID 82360005
(1R)-1-(3,4-dimethylphenyl)-2,2-difluoroethanamine
CID 29069144
(1R)-1-(3,4-dimethylphenyl)ethanamine
CID 7022091
1-(3,4-dimethylphenyl)ethanesulfonamide
CID 62083506
1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518652
2-(3,4-dimethylphenyl)propan-1-amine
CID 43316823
2-[amino-(3,4-dimethylphenyl)methyl]-3-methylbutan-1-ol
CID 116945577
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine
CID 64647000
1-(3,4-dimethylphenyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 103780942
1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol
CID 104521030

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine (CID 82359986) is 1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine is CCS(=O)(=O)C(C)C(N)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine?
The InChIKey is PXGXEKSLURJZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-17(15,16)11(4)13(14)12-7-6-9(2)10(3)8-12/h6-8,11,13H,5,14H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine?
1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.13, 4 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-ethylsulfonylpropan-1-amine is sourced from PubChem (CID 82359986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).