2-(5-chloro-2-methoxyphenyl)azepane

C13H18ClNO — CID 4015818

IUPAC2-(5-chloro-2-methoxyphenyl)azepane
SMILESCOc1ccc(Cl)cc1C1CCCCCN1
InChIInChI=1S/C13H18ClNO/c1-16-13-7-6-10(14)9-11(13)12-5-3-2-4-8-15-12/h6-7,9,12,15H,2-5,8H2,1H3
InChIKeyORNGGIPWYFRDGN-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.55
Rot. Bonds2

About 2-(5-chloro-2-methoxyphenyl)azepane

2-(5-chloro-2-methoxyphenyl)azepane (PubChem CID 4015818) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)azepane.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)azepane
PubChem CID4015818
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-(5-chloro-2-methoxyphenyl)azepane
SMILESCOc1ccc(Cl)cc1C1CCCCCN1
InChIInChI=1S/C13H18ClNO/c1-16-13-7-6-10(14)9-11(13)12-5-3-2-4-8-15-12/h6-7,9,12,15H,2-5,8H2,1H3
InChIKeyORNGGIPWYFRDGN-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(5-chloro-2-methoxyphenyl)azetidine
CID 130700995
2-(2,5-dichloro-3-methoxyphenyl)piperidine
CID 117404132
2-(2,3-dichloro-4-methoxyphenyl)piperidine
CID 116962306
2-(2,4,5-trimethoxyphenyl)azepane
CID 62543409
4-chloro-2-cyclohexyl-1-methoxybenzene
CID 71228183
4-methoxy-3-[(2R)-pyrrolidin-2-yl]aniline
CID 66518354
2-(5-chloro-2-fluoro-4-methoxyphenyl)piperidine
CID 84704156
2-(2,3,4-trimethoxyphenyl)azepane
CID 62543922
4-methoxy-3-pyrrolidin-2-ylphenol
CID 55297215
2-(2,5-dichloro-4-methoxyphenyl)piperidine
CID 82301366
(2S)-2-(5-fluoro-2-methoxyphenyl)pyrrolidine
CID 55277653
2-(2,4-dichlorophenyl)azepane;hydrochloride
CID 17389702

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)azepane?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)azepane (CID 4015818) is 2-(5-chloro-2-methoxyphenyl)azepane.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)azepane?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)azepane is COc1ccc(Cl)cc1C1CCCCCN1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)azepane?
The InChIKey is ORNGGIPWYFRDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-16-13-7-6-10(14)9-11(13)12-5-3-2-4-8-15-12/h6-7,9,12,15H,2-5,8H2,1H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)azepane?
2-(5-chloro-2-methoxyphenyl)azepane has a molecular weight of 239.75 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)azepane is sourced from PubChem (CID 4015818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).