2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine

C13H27NOS — CID 64609932

IUPAC2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine
SMILESCCCC1CCC(NC)C(SCCOC)C1
InChIInChI=1S/C13H27NOS/c1-4-5-11-6-7-12(14-2)13(10-11)16-9-8-15-3/h11-14H,4-10H2,1-3H3
InChIKeyPNAJRUPBMQOKPG-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.92
Rot. Bonds7

About 2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine

2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine (PubChem CID 64609932) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine
PubChem CID64609932
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine
SMILESCCCC1CCC(NC)C(SCCOC)C1
InChIInChI=1S/C13H27NOS/c1-4-5-11-6-7-12(14-2)13(10-11)16-9-8-15-3/h11-14H,4-10H2,1-3H3
InChIKeyPNAJRUPBMQOKPG-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine?
The IUPAC name of 2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine (CID 64609932) is 2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine is CCCC1CCC(NC)C(SCCOC)C1.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine?
The InChIKey is PNAJRUPBMQOKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-4-5-11-6-7-12(14-2)13(10-11)16-9-8-15-3/h11-14H,4-10H2,1-3H3.
What are the key properties of 2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine?
2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)-N-methyl-4-propylcyclohexan-1-amine is sourced from PubChem (CID 64609932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).