4-(4-chlorophenoxy)azepane

C12H16ClNO — CID 63904264

IUPAC4-(4-chlorophenoxy)azepane
SMILESClc1ccc(OC2CCCNCC2)cc1
InChIInChI=1S/C12H16ClNO/c13-10-3-5-12(6-4-10)15-11-2-1-8-14-9-7-11/h3-6,11,14H,1-2,7-9H2
InChIKeyYGWNUTKQPPNKCL-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.86
Rot. Bonds2

About 4-(4-chlorophenoxy)azepane

4-(4-chlorophenoxy)azepane (PubChem CID 63904264) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)azepane.

Molecular Properties

Compound Name4-(4-chlorophenoxy)azepane
PubChem CID63904264
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name4-(4-chlorophenoxy)azepane
SMILESClc1ccc(OC2CCCNCC2)cc1
InChIInChI=1S/C12H16ClNO/c13-10-3-5-12(6-4-10)15-11-2-1-8-14-9-7-11/h3-6,11,14H,1-2,7-9H2
InChIKeyYGWNUTKQPPNKCL-UHFFFAOYSA-N
XLogP2.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-difluorophenoxy)azepane
CID 63904830
4-[4-(trifluoromethyl)phenoxy]azepane
CID 63904061
4-(4-propoxyphenoxy)azepane
CID 63904480
4-(4-iodophenoxy)piperidine
CID 53409910
3-(4-chlorophenoxy)cyclohexan-1-ol
CID 123350797
4-(2,5-difluorophenoxy)azepane
CID 63905212
4-(4-propan-2-yloxyphenoxy)piperidine
CID 89453291
4-[4-(difluoromethoxy)phenoxy]piperidine
CID 86685910
4-(3-bromo-4-fluorophenoxy)piperidine
CID 83235035
methyl 3-[4-(azepan-4-yloxy)phenyl]propanoate
CID 117095090
4-(4-chlorophenoxy)cyclohexan-1-one
CID 58923771
4-(4-chloro-3-ethylphenoxy)piperidine;hydrochloride
CID 56830986

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)azepane?
The IUPAC name of 4-(4-chlorophenoxy)azepane (CID 63904264) is 4-(4-chlorophenoxy)azepane.
What is the SMILES notation for 4-(4-chlorophenoxy)azepane?
The canonical SMILES for 4-(4-chlorophenoxy)azepane is Clc1ccc(OC2CCCNCC2)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)azepane?
The InChIKey is YGWNUTKQPPNKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c13-10-3-5-12(6-4-10)15-11-2-1-8-14-9-7-11/h3-6,11,14H,1-2,7-9H2.
What are the key properties of 4-(4-chlorophenoxy)azepane?
4-(4-chlorophenoxy)azepane has a molecular weight of 225.72 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)azepane is sourced from PubChem (CID 63904264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).