2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine

C17H27NS — CID 81320792

IUPAC2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine
SMILESCC1CC(C)(C)CCC1NCCSc1ccccc1
InChIInChI=1S/C17H27NS/c1-14-13-17(2,3)10-9-16(14)18-11-12-19-15-7-5-4-6-8-15/h4-8,14,16,18H,9-13H2,1-3H3
InChIKeyUEHXNZPVZOYXSN-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.58
Rot. Bonds5

About 2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine

2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine (PubChem CID 81320792) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine
PubChem CID81320792
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine
SMILESCC1CC(C)(C)CCC1NCCSc1ccccc1
InChIInChI=1S/C17H27NS/c1-14-13-17(2,3)10-9-16(14)18-11-12-19-15-7-5-4-6-8-15/h4-8,14,16,18H,9-13H2,1-3H3
InChIKeyUEHXNZPVZOYXSN-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine?
The IUPAC name of 2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine (CID 81320792) is 2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine.
What is the SMILES notation for 2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine?
The canonical SMILES for 2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine is CC1CC(C)(C)CCC1NCCSc1ccccc1.
What is the InChIKey of 2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine?
The InChIKey is UEHXNZPVZOYXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-14-13-17(2,3)10-9-16(14)18-11-12-19-15-7-5-4-6-8-15/h4-8,14,16,18H,9-13H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine?
2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine has a molecular weight of 277.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-N-(2-phenylsulfanylethyl)cyclohexan-1-amine is sourced from PubChem (CID 81320792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).