1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine

C13H25NO2S — CID 106656405

IUPAC1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine
SMILESCNC(C1=CCCCCCC1)C(C)S(C)(=O)=O
InChIInChI=1S/C13H25NO2S/c1-11(17(3,15)16)13(14-2)12-9-7-5-4-6-8-10-12/h9,11,13-14H,4-8,10H2,1-3H3
InChIKeyODKTWRGHKFFDGG-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.29
Rot. Bonds4

About 1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine

1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 106656405) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine
PubChem CID106656405
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine
SMILESCNC(C1=CCCCCCC1)C(C)S(C)(=O)=O
InChIInChI=1S/C13H25NO2S/c1-11(17(3,15)16)13(14-2)12-9-7-5-4-6-8-10-12/h9,11,13-14H,4-8,10H2,1-3H3
InChIKeyODKTWRGHKFFDGG-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.29
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

[1-(cyclohepten-1-yl)-2-methylsulfonylpropyl]hydrazine
CID 106650275
1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 113422022
1-(cyclohepten-1-yl)-2,2-difluoro-N-methylethanamine
CID 106657108
1-(cycloocten-1-yl)-N-methylethanamine
CID 106652570
N-methyl-2-methylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-amine
CID 104518447
1-(cyclohepten-1-yl)-2-methoxy-N,3,3-trimethylbutan-1-amine
CID 106654510
1-(cyclohexen-1-yl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 55034413
N-[(1R)-1-(cyclohexen-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 57149515
1-(cyclopenten-1-yl)-2-cyclopropyl-N-methylpropan-1-amine
CID 83155090
1-[1-[[methyl(propan-2-yl)sulfamoyl]amino]ethyl]cyclohexene
CID 131891661
1-(cyclohexen-1-yl)-2-methoxy-N-methylbutan-1-amine
CID 106654431
1-[(1E)-cycloocten-1-yl]-N-methyl-1-(4-methylphenyl)methanamine
CID 106652492

Frequently Asked Questions

What is the IUPAC name of 1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine (CID 106656405) is 1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine is CNC(C1=CCCCCCC1)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is ODKTWRGHKFFDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-11(17(3,15)16)13(14-2)12-9-7-5-4-6-8-10-12/h9,11,13-14H,4-8,10H2,1-3H3.
What are the key properties of 1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine?
1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 259.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 106656405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).