[(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine

C16H23NO2S — CID 106656429

IUPAC[(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1cccc(C(N)/C2=C/CCCCCC2)c1
InChIInChI=1S/C16H23NO2S/c1-20(18,19)15-11-7-10-14(12-15)16(17)13-8-5-3-2-4-6-9-13/h7-8,10-12,16H,2-6,9,17H2,1H3/b13-8+
InChIKeyUEVCWSFOUPNANY-MDWZMJQESA-N
MW293.43 g/mol
LogP3.37
Rot. Bonds3

About [(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine

[(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine (PubChem CID 106656429) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is [(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Name[(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine
PubChem CID106656429
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name[(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1cccc(C(N)/C2=C/CCCCCC2)c1
InChIInChI=1S/C16H23NO2S/c1-20(18,19)15-11-7-10-14(12-15)16(17)13-8-5-3-2-4-6-9-13/h7-8,10-12,16H,2-6,9,17H2,1H3/b13-8+
InChIKeyUEVCWSFOUPNANY-MDWZMJQESA-N
XLogP3.37
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.37
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

(3-chlorophenyl)-(3-methylsulfonylphenyl)methanamine
CID 115811597
[(1E)-cycloocten-1-yl]-(4-methylphenyl)methanamine
CID 106652452
(R)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500831
(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500829
(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine
CID 43110476
cyclohexen-1-yl-(3,5-dimethylphenyl)methanamine
CID 62078316
cyclohepten-1-yl-(3,5-difluorophenyl)methanamine
CID 62080192
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
1-(cyclohexen-1-yl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 55034413
(1R)-1-[3-(3-methylsulfonylphenyl)phenyl]ethanamine
CID 171383542
2-cyclopentyl-1-(3-methylsulfonylphenyl)ethanamine
CID 115847281

Frequently Asked Questions

What is the IUPAC name of [(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine?
The IUPAC name of [(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine (CID 106656429) is [(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine.
What is the SMILES notation for [(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine?
The canonical SMILES for [(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine is CS(=O)(=O)c1cccc(C(N)/C2=C/CCCCCC2)c1.
What is the InChIKey of [(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine?
The InChIKey is UEVCWSFOUPNANY-MDWZMJQESA-N. The full InChI is InChI=1S/C16H23NO2S/c1-20(18,19)15-11-7-10-14(12-15)16(17)13-8-5-3-2-4-6-9-13/h7-8,10-12,16H,2-6,9,17H2,1H3/b13-8+.
What are the key properties of [(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine?
[(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine has a molecular weight of 293.43 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 106656429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).