N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine

C16H33NS — CID 113474801

IUPACN-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1CCCSCC
InChIInChI=1S/C16H33NS/c1-5-17-13-15-9-10-16(3,4)12-14(15)8-7-11-18-6-2/h14-15,17H,5-13H2,1-4H3
InChIKeyVXBSPVANHFJUEQ-UHFFFAOYSA-N
MW271.51 g/mol
LogP4.57
Rot. Bonds8

About N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine

N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine (PubChem CID 113474801) has the molecular formula C16H33NS and a molecular weight of 271.51 g/mol. Its IUPAC name is N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
PubChem CID113474801
Molecular FormulaC16H33NS
Molecular Weight271.51 g/mol
Exact Mass271.23
IUPAC NameN-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1CCCSCC
InChIInChI=1S/C16H33NS/c1-5-17-13-15-9-10-16(3,4)12-14(15)8-7-11-18-6-2/h14-15,17H,5-13H2,1-4H3
InChIKeyVXBSPVANHFJUEQ-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.51
LogP ≤ 54.57
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 N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine (CID 113474801) is N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine is CCNCC1CCC(C)(C)CC1CCCSCC.
What is the InChIKey of N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The InChIKey is VXBSPVANHFJUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NS/c1-5-17-13-15-9-10-16(3,4)12-14(15)8-7-11-18-6-2/h14-15,17H,5-13H2,1-4H3.
What are the key properties of N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine has a molecular weight of 271.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine is sourced from PubChem (CID 113474801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).