1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine

C13H19NO2S — CID 117386799

IUPAC1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine
SMILESCc1cc(C2(C(C)N)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C13H19NO2S/c1-9-8-11(13(6-7-13)10(2)14)4-5-12(9)17(3,15)16/h4-5,8,10H,6-7,14H2,1-3H3
InChIKeyKDALSOZKWCPFMP-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.78
Rot. Bonds3

About 1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine

1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine (PubChem CID 117386799) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine
PubChem CID117386799
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine
SMILESCc1cc(C2(C(C)N)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C13H19NO2S/c1-9-8-11(13(6-7-13)10(2)14)4-5-12(9)17(3,15)16/h4-5,8,10H,6-7,14H2,1-3H3
InChIKeyKDALSOZKWCPFMP-UHFFFAOYSA-N
XLogP1.78
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-methyl-3-methylsulfanylphenyl)cyclopropyl]ethanamine
CID 117317155
1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
CID 117453832
1-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]ethanamine
CID 117440298
5-[1-(1-aminoethyl)cyclopropyl]-2,3-dimethylphenol
CID 117293797
1-[1-(3,5-dimethylphenyl)cyclopropyl]ethanamine
CID 131471469
1-[1-(1,2,3-trimethylindol-5-yl)cyclopropyl]ethanamine
CID 117358386
1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117455503
6-[1-(1-aminoethyl)cyclopropyl]-1,3-dihydroindol-2-one
CID 117308397
4-[1-(1-aminoethyl)cyclopropyl]-2-fluorophenol
CID 117285258
1-[1-(4-chloro-3-fluorophenyl)cyclopropyl]ethanamine
CID 83689421
1-[1-(3-fluoro-4-iodophenyl)cyclopropyl]ethanamine
CID 117046693
1-[1-[3-(difluoromethyl)-4-methoxyphenyl]cyclopropyl]ethanamine
CID 117355047

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine?
The IUPAC name of 1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine (CID 117386799) is 1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine is Cc1cc(C2(C(C)N)CC2)ccc1S(C)(=O)=O.
What is the InChIKey of 1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine?
The InChIKey is KDALSOZKWCPFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-8-11(13(6-7-13)10(2)14)4-5-12(9)17(3,15)16/h4-5,8,10H,6-7,14H2,1-3H3.
What are the key properties of 1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine?
1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine has a molecular weight of 253.37 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine is sourced from PubChem (CID 117386799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).