2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine

C13H21NO2S — CID 102551038

IUPAC2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine
SMILESCCC(C(N)c1ccc(C)cc1)S(=O)(=O)CC
InChIInChI=1S/C13H21NO2S/c1-4-12(17(15,16)5-2)13(14)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5,14H2,1-3H3
InChIKeyCKZJMYYKLAUAMS-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.21
Rot. Bonds5

About 2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine

2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine (PubChem CID 102551038) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine
PubChem CID102551038
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine
SMILESCCC(C(N)c1ccc(C)cc1)S(=O)(=O)CC
InChIInChI=1S/C13H21NO2S/c1-4-12(17(15,16)5-2)13(14)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5,14H2,1-3H3
InChIKeyCKZJMYYKLAUAMS-UHFFFAOYSA-N
XLogP2.21
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-methylphenyl)propan-1-amine
CID 7028357
3-amino-3-(4-bromophenyl)-2-ethylsulfonylpropan-1-ol
CID 102551068
ethane;1-(4-methylphenyl)propan-1-amine
CID 142982263
2-ethylsulfonyl-1-(4-methylphenyl)ethanamine
CID 64646967
2-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine
CID 102551040
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine
CID 64647000
1-(4-methylphenyl)-2-N,2-N-dipropylpropane-1,2-diamine
CID 43105242
1-methyl-4-(1-nitrosopropyl)benzene
CID 90998450
N-[(1S)-1-(4-methylphenyl)ethyl]ethanesulfonamide
CID 81355389
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)propan-1-amine
CID 64609842
1-(3,4-dimethylphenyl)-2-ethylsulfonylpropan-1-amine
CID 82359986

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine?
The IUPAC name of 2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine (CID 102551038) is 2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine.
What is the SMILES notation for 2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine?
The canonical SMILES for 2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine is CCC(C(N)c1ccc(C)cc1)S(=O)(=O)CC.
What is the InChIKey of 2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine?
The InChIKey is CKZJMYYKLAUAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-12(17(15,16)5-2)13(14)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5,14H2,1-3H3.
What are the key properties of 2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine?
2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-(4-methylphenyl)butan-1-amine is sourced from PubChem (CID 102551038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).