1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine

C19H31NS — CID 66096970

IUPAC1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine
SMILESCCNC(CSc1ccccc1C)C1CC(C)CC(C)C1
InChIInChI=1S/C19H31NS/c1-5-20-18(17-11-14(2)10-15(3)12-17)13-21-19-9-7-6-8-16(19)4/h6-9,14-15,17-18,20H,5,10-13H2,1-4H3
InChIKeyJQPDFNYYBZUTPX-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.14
Rot. Bonds6

About 1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine

1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine (PubChem CID 66096970) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine
PubChem CID66096970
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC Name1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine
SMILESCCNC(CSc1ccccc1C)C1CC(C)CC(C)C1
InChIInChI=1S/C19H31NS/c1-5-20-18(17-11-14(2)10-15(3)12-17)13-21-19-9-7-6-8-16(19)4/h6-9,14-15,17-18,20H,5,10-13H2,1-4H3
InChIKeyJQPDFNYYBZUTPX-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine?
The IUPAC name of 1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine (CID 66096970) is 1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine.
What is the SMILES notation for 1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine?
The canonical SMILES for 1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine is CCNC(CSc1ccccc1C)C1CC(C)CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine?
The InChIKey is JQPDFNYYBZUTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NS/c1-5-20-18(17-11-14(2)10-15(3)12-17)13-21-19-9-7-6-8-16(19)4/h6-9,14-15,17-18,20H,5,10-13H2,1-4H3.
What are the key properties of 1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine?
1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine has a molecular weight of 305.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexyl)-N-ethyl-2-(2-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 66096970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).