1-[6-(3-chlorophenoxy)hexyl]azepane

C18H28ClNO — CID 127038677

IUPAC1-[6-(3-chlorophenoxy)hexyl]azepane
SMILESClc1cccc(OCCCCCCN2CCCCCC2)c1
InChIInChI=1S/C18H28ClNO/c19-17-10-9-11-18(16-17)21-15-8-4-3-7-14-20-12-5-1-2-6-13-20/h9-11,16H,1-8,12-15H2
InChIKeyQDDJKEVJOXDPMT-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.16
Rot. Bonds8

About 1-[6-(3-chlorophenoxy)hexyl]azepane

1-[6-(3-chlorophenoxy)hexyl]azepane (PubChem CID 127038677) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-[6-(3-chlorophenoxy)hexyl]azepane.

Molecular Properties

Compound Name1-[6-(3-chlorophenoxy)hexyl]azepane
PubChem CID127038677
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name1-[6-(3-chlorophenoxy)hexyl]azepane
SMILESClc1cccc(OCCCCCCN2CCCCCC2)c1
InChIInChI=1S/C18H28ClNO/c19-17-10-9-11-18(16-17)21-15-8-4-3-7-14-20-12-5-1-2-6-13-20/h9-11,16H,1-8,12-15H2
InChIKeyQDDJKEVJOXDPMT-UHFFFAOYSA-N
XLogP5.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.16
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-[6-(3-chlorophenoxy)hexyl]piperidine
CID 2057716
1-[2-[2-(3-chlorophenoxy)ethoxy]ethyl]piperidine
CID 2245896
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
CID 155512264
1-[3-(3-chlorophenoxy)propyl]piperidin-3-ol
CID 110908224
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402
(2S,6S)-4-[4-(3-chlorophenoxy)butyl]-2,6-dimethylmorpholine
CID 2182958
1-[3-(3-chlorophenoxy)-3-phenylpropyl]piperidine
CID 71384087

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chlorophenoxy)hexyl]azepane?
The IUPAC name of 1-[6-(3-chlorophenoxy)hexyl]azepane (CID 127038677) is 1-[6-(3-chlorophenoxy)hexyl]azepane.
What is the SMILES notation for 1-[6-(3-chlorophenoxy)hexyl]azepane?
The canonical SMILES for 1-[6-(3-chlorophenoxy)hexyl]azepane is Clc1cccc(OCCCCCCN2CCCCCC2)c1.
What is the InChIKey of 1-[6-(3-chlorophenoxy)hexyl]azepane?
The InChIKey is QDDJKEVJOXDPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c19-17-10-9-11-18(16-17)21-15-8-4-3-7-14-20-12-5-1-2-6-13-20/h9-11,16H,1-8,12-15H2.
What are the key properties of 1-[6-(3-chlorophenoxy)hexyl]azepane?
1-[6-(3-chlorophenoxy)hexyl]azepane has a molecular weight of 309.88 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chlorophenoxy)hexyl]azepane is sourced from PubChem (CID 127038677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).