3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine

C13H25NO2S — CID 65177248

IUPAC3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine
SMILESCCS(=O)(=O)CCCC1=CC(N)CC(C)(C)C1
InChIInChI=1S/C13H25NO2S/c1-4-17(15,16)7-5-6-11-8-12(14)10-13(2,3)9-11/h8,12H,4-7,9-10,14H2,1-3H3
InChIKeyRPSYNHVDLAMWOO-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.28
Rot. Bonds5

About 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine

3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine (PubChem CID 65177248) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine
PubChem CID65177248
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine
SMILESCCS(=O)(=O)CCCC1=CC(N)CC(C)(C)C1
InChIInChI=1S/C13H25NO2S/c1-4-17(15,16)7-5-6-11-8-12(14)10-13(2,3)9-11/h8,12H,4-7,9-10,14H2,1-3H3
InChIKeyRPSYNHVDLAMWOO-UHFFFAOYSA-N
XLogP2.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.28
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

4a-(1-Ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine
CID 126735696
4-Methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine
CID 163688946
(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
4-Tert-butyl-1,5,5-trimethyl-6-methylidene-3-methylsulfonylcyclohex-2-en-1-amine
CID 177743664
1-(Cyclohexen-1-yl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 64019107
1-(Cyclohexen-1-yl)-2-methylsulfonylethanamine
CID 64019108
1-(cyclohexen-1-yl)-N,2-dimethyl-2-methylsulfonylpropan-1-amine
CID 64019109
1-(cyclohexen-1-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
CID 64019321
1-(cyclohexen-1-yl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 64019323

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine?
The IUPAC name of 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine (CID 65177248) is 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine.
What is the SMILES notation for 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine?
The canonical SMILES for 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine is CCS(=O)(=O)CCCC1=CC(N)CC(C)(C)C1.
What is the InChIKey of 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine?
The InChIKey is RPSYNHVDLAMWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-4-17(15,16)7-5-6-11-8-12(14)10-13(2,3)9-11/h8,12H,4-7,9-10,14H2,1-3H3.
What are the key properties of 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine?
3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine has a molecular weight of 259.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohex-2-en-1-amine is sourced from PubChem (CID 65177248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).