4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine

C10H19NO2S — CID 177317651

IUPAC4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
SMILESCC1=CCC(NCCS(C)(=O)=O)CC1
InChIInChI=1S/C10H19NO2S/c1-9-3-5-10(6-4-9)11-7-8-14(2,12)13/h3,10-11H,4-8H2,1-2H3
InChIKeyPUSGIVXFZOCIEC-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.12
Rot. Bonds4

About 4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine

4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine (PubChem CID 177317651) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
PubChem CID177317651
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
SMILESCC1=CCC(NCCS(C)(=O)=O)CC1
InChIInChI=1S/C10H19NO2S/c1-9-3-5-10(6-4-9)11-7-8-14(2,12)13/h3,10-11H,4-8H2,1-2H3
InChIKeyPUSGIVXFZOCIEC-UHFFFAOYSA-N
XLogP1.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine
CID 143091925
2-(Cyclohex-3-en-1-ylamino)ethanesulfonate
CID 153294153
2-(Cyclohex-2-en-1-ylamino)ethanesulfonate
CID 153294154
ethane;4-methyl-N-(2-methylsulfanylethyl)cyclohex-3-en-1-amine
CID 154694584
4-Methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine
CID 163688946
3-(Aminomethyl)-5-(methylamino)cyclohex-3-ene-1-sulfonic acid
CID 164130830
(1S)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769201
4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769214
(1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769310
4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 167126841
(Z)-3-[3-(propylamino)propyl]hept-3-ene-1-sulfonic acid
CID 167245801

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The IUPAC name of 4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine (CID 177317651) is 4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine.
What is the SMILES notation for 4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The canonical SMILES for 4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine is CC1=CCC(NCCS(C)(=O)=O)CC1.
What is the InChIKey of 4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The InChIKey is PUSGIVXFZOCIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9-3-5-10(6-4-9)11-7-8-14(2,12)13/h3,10-11H,4-8H2,1-2H3.
What are the key properties of 4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine has a molecular weight of 217.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine is sourced from PubChem (CID 177317651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).