1-(4-naphthalen-1-yloxybutyl)azepane

C20H27NO — CID 2195259

IUPAC1-(4-naphthalen-1-yloxybutyl)azepane
SMILESc1ccc2c(OCCCCN3CCCCCC3)cccc2c1
InChIInChI=1S/C20H27NO/c1-2-6-15-21(14-5-1)16-7-8-17-22-20-13-9-11-18-10-3-4-12-19(18)20/h3-4,9-13H,1-2,5-8,14-17H2
InChIKeyQFUZXJBQTAYTFZ-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.87
Rot. Bonds6

About 1-(4-naphthalen-1-yloxybutyl)azepane

1-(4-naphthalen-1-yloxybutyl)azepane (PubChem CID 2195259) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-(4-naphthalen-1-yloxybutyl)azepane.

Molecular Properties

Compound Name1-(4-naphthalen-1-yloxybutyl)azepane
PubChem CID2195259
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name1-(4-naphthalen-1-yloxybutyl)azepane
SMILESc1ccc2c(OCCCCN3CCCCCC3)cccc2c1
InChIInChI=1S/C20H27NO/c1-2-6-15-21(14-5-1)16-7-8-17-22-20-13-9-11-18-10-3-4-12-19(18)20/h3-4,9-13H,1-2,5-8,14-17H2
InChIKeyQFUZXJBQTAYTFZ-UHFFFAOYSA-N
XLogP4.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.87
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

methane;1-(5-naphthalen-1-yloxypentyl)pyrrolidine
CID 160697643
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1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
1-(2-naphthalen-1-yloxyethyl)piperidin-4-one
CID 39368285
1-[5-(2,3-dimethylphenoxy)pentyl]piperidine
CID 2057431
1-[4-(2-tert-butylphenoxy)butyl]piperidine
CID 2057725
1-[4-(2-propan-2-ylphenoxy)butyl]piperidine;hydrochloride
CID 2865485
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
1-(2-naphthalen-1-yloxyethyl)-4-pyrrolidin-1-ylpiperidine
CID 48568943
(3R,5S)-3,5-dimethyl-1-(6-naphthalen-1-yloxyhexyl)piperidine
CID 7377531
4-(2-naphthalen-1-yloxyethyl)thiomorpholine
CID 48568928
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659

Frequently Asked Questions

What is the IUPAC name of 1-(4-naphthalen-1-yloxybutyl)azepane?
The IUPAC name of 1-(4-naphthalen-1-yloxybutyl)azepane (CID 2195259) is 1-(4-naphthalen-1-yloxybutyl)azepane.
What is the SMILES notation for 1-(4-naphthalen-1-yloxybutyl)azepane?
The canonical SMILES for 1-(4-naphthalen-1-yloxybutyl)azepane is c1ccc2c(OCCCCN3CCCCCC3)cccc2c1.
What is the InChIKey of 1-(4-naphthalen-1-yloxybutyl)azepane?
The InChIKey is QFUZXJBQTAYTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-2-6-15-21(14-5-1)16-7-8-17-22-20-13-9-11-18-10-3-4-12-19(18)20/h3-4,9-13H,1-2,5-8,14-17H2.
What are the key properties of 1-(4-naphthalen-1-yloxybutyl)azepane?
1-(4-naphthalen-1-yloxybutyl)azepane has a molecular weight of 297.44 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-naphthalen-1-yloxybutyl)azepane is sourced from PubChem (CID 2195259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).