3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane

C16H33NO3 — CID 104680798

IUPAC3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane
SMILESCCCCOCCOCCOCCC1CCCCNC1
InChIInChI=1S/C16H33NO3/c1-2-3-9-18-11-13-20-14-12-19-10-7-16-6-4-5-8-17-15-16/h16-17H,2-15H2,1H3
InChIKeyBCLSROPCPBRCMN-UHFFFAOYSA-N
MW287.44 g/mol
LogP2.62
Rot. Bonds12

About 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane

3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane (PubChem CID 104680798) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane.

Molecular Properties

Compound Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane
PubChem CID104680798
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane
SMILESCCCCOCCOCCOCCC1CCCCNC1
InChIInChI=1S/C16H33NO3/c1-2-3-9-18-11-13-20-14-12-19-10-7-16-6-4-5-8-17-15-16/h16-17H,2-15H2,1H3
InChIKeyBCLSROPCPBRCMN-UHFFFAOYSA-N
XLogP2.62
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Methoxyethyl)azepane
CID 75456971
N-[2-[2-(4-hexyldecoxy)ethoxy]ethyl]-2-methylheptan-1-amine
CID 138726971
2-[2-(2-Methoxyethoxy)ethyl]-2-methylazepane
CID 141301647
7-methyl-N-[5-methyl-7-[2-(2-methylpropoxy)ethoxy]heptan-2-yl]octan-1-amine
CID 156189300
4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen
CID 163400953
2-ethyl-N-[2-[2-[2-[2-(4-methylheptoxy)ethoxy]ethoxy]ethoxy]ethyl]pentan-1-amine
CID 169671194
2-ethyl-N-[4-(5-methyloctoxy)butyl]pentan-1-amine
CID 169937255
2-[2-(3-methylbutoxy)ethyl]-N-(2-methylpropyl)pentan-1-amine
CID 55083391
4-(2-ethylhexoxy)-N-(2-methylpropyl)butan-1-amine
CID 62456040
2-(2-ethoxyethyl)-2-ethyl-N-(2-methylpropyl)hexan-1-amine
CID 62726248
2-ethyl-2-[2-(3-methylbutoxy)ethyl]-N-propylhexan-1-amine
CID 63508421
2-ethyl-2-[2-(3-methylbutoxy)ethyl]-N-(2-methylpropyl)hexan-1-amine
CID 63508789

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane?
The IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane (CID 104680798) is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane.
What is the SMILES notation for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane?
The canonical SMILES for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane is CCCCOCCOCCOCCC1CCCCNC1.
What is the InChIKey of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane?
The InChIKey is BCLSROPCPBRCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3/c1-2-3-9-18-11-13-20-14-12-19-10-7-16-6-4-5-8-17-15-16/h16-17H,2-15H2,1H3.
What are the key properties of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane?
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane has a molecular weight of 287.44 g/mol, XLogP of 2.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane is sourced from PubChem (CID 104680798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).