N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine

C17H33NO2S — CID 106830384

IUPACN-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine
SMILESCCNC(C1CCCC(S(C)(=O)=O)C1)C1(C)CCCCC1
InChIInChI=1S/C17H33NO2S/c1-4-18-16(17(2)11-6-5-7-12-17)14-9-8-10-15(13-14)21(3,19)20/h14-16,18H,4-13H2,1-3H3
InChIKeyYMPMFBCABMUDGK-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.54
Rot. Bonds5

About N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine

N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine (PubChem CID 106830384) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine
PubChem CID106830384
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC NameN-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine
SMILESCCNC(C1CCCC(S(C)(=O)=O)C1)C1(C)CCCCC1
InChIInChI=1S/C17H33NO2S/c1-4-18-16(17(2)11-6-5-7-12-17)14-9-8-10-15(13-14)21(3,19)20/h14-16,18H,4-13H2,1-3H3
InChIKeyYMPMFBCABMUDGK-UHFFFAOYSA-N
XLogP3.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine (CID 106830384) is N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine is CCNC(C1CCCC(S(C)(=O)=O)C1)C1(C)CCCCC1.
What is the InChIKey of N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine?
The InChIKey is YMPMFBCABMUDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-4-18-16(17(2)11-6-5-7-12-17)14-9-8-10-15(13-14)21(3,19)20/h14-16,18H,4-13H2,1-3H3.
What are the key properties of N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine?
N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine has a molecular weight of 315.52 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylcyclohexyl)-(3-methylsulfonylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 106830384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).