1-[5-(4-chlorophenoxy)pentyl]azepane

C17H26ClNO — CID 127038670

IUPAC1-[5-(4-chlorophenoxy)pentyl]azepane
SMILESClc1ccc(OCCCCCN2CCCCCC2)cc1
InChIInChI=1S/C17H26ClNO/c18-16-8-10-17(11-9-16)20-15-7-3-6-14-19-12-4-1-2-5-13-19/h8-11H,1-7,12-15H2
InChIKeyGRIAEUIELDSSBS-UHFFFAOYSA-N
MW295.85 g/mol
LogP4.77
Rot. Bonds7

About 1-[5-(4-chlorophenoxy)pentyl]azepane

1-[5-(4-chlorophenoxy)pentyl]azepane (PubChem CID 127038670) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 1-[5-(4-chlorophenoxy)pentyl]azepane.

Molecular Properties

Compound Name1-[5-(4-chlorophenoxy)pentyl]azepane
PubChem CID127038670
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name1-[5-(4-chlorophenoxy)pentyl]azepane
SMILESClc1ccc(OCCCCCN2CCCCCC2)cc1
InChIInChI=1S/C17H26ClNO/c18-16-8-10-17(11-9-16)20-15-7-3-6-14-19-12-4-1-2-5-13-19/h8-11H,1-7,12-15H2
InChIKeyGRIAEUIELDSSBS-UHFFFAOYSA-N
XLogP4.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.77
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

1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
1-[6-(3-chlorophenoxy)hexyl]piperidine
CID 2057716
1-[6-(3-chlorophenoxy)hexyl]azepane
CID 127038677
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
2-[4-[5-[4-(4-chlorophenoxy)phenoxy]pentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 24994317
1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
CID 2232435
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10345141
1-[7-[4-[(4-fluorophenyl)methoxy]phenoxy]heptyl]piperidine
CID 54061741

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenoxy)pentyl]azepane?
The IUPAC name of 1-[5-(4-chlorophenoxy)pentyl]azepane (CID 127038670) is 1-[5-(4-chlorophenoxy)pentyl]azepane.
What is the SMILES notation for 1-[5-(4-chlorophenoxy)pentyl]azepane?
The canonical SMILES for 1-[5-(4-chlorophenoxy)pentyl]azepane is Clc1ccc(OCCCCCN2CCCCCC2)cc1.
What is the InChIKey of 1-[5-(4-chlorophenoxy)pentyl]azepane?
The InChIKey is GRIAEUIELDSSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c18-16-8-10-17(11-9-16)20-15-7-3-6-14-19-12-4-1-2-5-13-19/h8-11H,1-7,12-15H2.
What are the key properties of 1-[5-(4-chlorophenoxy)pentyl]azepane?
1-[5-(4-chlorophenoxy)pentyl]azepane has a molecular weight of 295.85 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenoxy)pentyl]azepane is sourced from PubChem (CID 127038670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).