5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine

C15H28N2O2S — CID 79622317

IUPAC5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine
SMILESCC1(C)CC(CC2CCCN(S(C)(=O)=O)C2)=CC(N)C1
InChIInChI=1S/C15H28N2O2S/c1-15(2)9-13(8-14(16)10-15)7-12-5-4-6-17(11-12)20(3,18)19/h8,12,14H,4-7,9-11,16H2,1-3H3
InChIKeySWEBMDKHVWPKNS-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.12
Rot. Bonds3

About 5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine

5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine (PubChem CID 79622317) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine
PubChem CID79622317
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine
SMILESCC1(C)CC(CC2CCCN(S(C)(=O)=O)C2)=CC(N)C1
InChIInChI=1S/C15H28N2O2S/c1-15(2)9-13(8-14(16)10-15)7-12-5-4-6-17(11-12)20(3,18)19/h8,12,14H,4-7,9-11,16H2,1-3H3
InChIKeySWEBMDKHVWPKNS-UHFFFAOYSA-N
XLogP2.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine?
The IUPAC name of 5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine (CID 79622317) is 5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine.
What is the SMILES notation for 5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine?
The canonical SMILES for 5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine is CC1(C)CC(CC2CCCN(S(C)(=O)=O)C2)=CC(N)C1.
What is the InChIKey of 5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine?
The InChIKey is SWEBMDKHVWPKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-15(2)9-13(8-14(16)10-15)7-12-5-4-6-17(11-12)20(3,18)19/h8,12,14H,4-7,9-11,16H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine?
5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine has a molecular weight of 300.47 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 79622317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).