1-[2-(2,2-dimethylbutoxy)ethyl]azocane

C15H31NO — CID 175617991

IUPAC1-[2-(2,2-dimethylbutoxy)ethyl]azocane
SMILESCCC(C)(C)COCCN1CCCCCCC1
InChIInChI=1S/C15H31NO/c1-4-15(2,3)14-17-13-12-16-10-8-6-5-7-9-11-16/h4-14H2,1-3H3
InChIKeyHSWDNJRBMHXUTE-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.71
Rot. Bonds6

About 1-[2-(2,2-dimethylbutoxy)ethyl]azocane

1-[2-(2,2-dimethylbutoxy)ethyl]azocane (PubChem CID 175617991) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylbutoxy)ethyl]azocane.

Molecular Properties

Compound Name1-[2-(2,2-dimethylbutoxy)ethyl]azocane
PubChem CID175617991
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Name1-[2-(2,2-dimethylbutoxy)ethyl]azocane
SMILESCCC(C)(C)COCCN1CCCCCCC1
InChIInChI=1S/C15H31NO/c1-4-15(2,3)14-17-13-12-16-10-8-6-5-7-9-11-16/h4-14H2,1-3H3
InChIKeyHSWDNJRBMHXUTE-UHFFFAOYSA-N
XLogP3.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 22622871
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1-[2-(3-methoxypropoxy)ethyl]piperidine
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ethane;1-[2-(4-methoxybutoxy)ethyl]piperidine
CID 142390245
1,4,8,11-tetrakis(2-ethoxyethyl)-1,4,8,11-tetrazacyclotetradecane
CID 10529041
1-[2-(fluoromethoxy)ethyl]piperidine
CID 144926312
2-(2-pyrrolidin-1-ylethoxy)ethanol
CID 10080651
tert-butyl 2-[2-(2-piperidin-1-ylethoxy)ethoxy]acetate
CID 159756048
1-[3-(2-ethoxyethoxy)propyl]pyrrolidine
CID 58400633
N-methyl-3-(2-piperidin-1-ylethoxy)propan-1-amine
CID 62459312
1-(2-methoxyethyl)azocane
CID 47014834
N-methyl-N-[2-(2-piperidin-1-ylethoxy)ethyl]butan-1-amine
CID 172611817

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylbutoxy)ethyl]azocane?
The IUPAC name of 1-[2-(2,2-dimethylbutoxy)ethyl]azocane (CID 175617991) is 1-[2-(2,2-dimethylbutoxy)ethyl]azocane.
What is the SMILES notation for 1-[2-(2,2-dimethylbutoxy)ethyl]azocane?
The canonical SMILES for 1-[2-(2,2-dimethylbutoxy)ethyl]azocane is CCC(C)(C)COCCN1CCCCCCC1.
What is the InChIKey of 1-[2-(2,2-dimethylbutoxy)ethyl]azocane?
The InChIKey is HSWDNJRBMHXUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO/c1-4-15(2,3)14-17-13-12-16-10-8-6-5-7-9-11-16/h4-14H2,1-3H3.
What are the key properties of 1-[2-(2,2-dimethylbutoxy)ethyl]azocane?
1-[2-(2,2-dimethylbutoxy)ethyl]azocane has a molecular weight of 241.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylbutoxy)ethyl]azocane is sourced from PubChem (CID 175617991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).