2-(2,3,4-trimethoxyphenyl)azepane

C15H23NO3 — CID 62543922

IUPAC2-(2,3,4-trimethoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCCN2)c(OC)c1OC
InChIInChI=1S/C15H23NO3/c1-17-13-9-8-11(14(18-2)15(13)19-3)12-7-5-4-6-10-16-12/h8-9,12,16H,4-7,10H2,1-3H3
InChIKeyAPFXPKZXMLFGEI-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.92
Rot. Bonds4

About 2-(2,3,4-trimethoxyphenyl)azepane

2-(2,3,4-trimethoxyphenyl)azepane (PubChem CID 62543922) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-(2,3,4-trimethoxyphenyl)azepane.

Molecular Properties

Compound Name2-(2,3,4-trimethoxyphenyl)azepane
PubChem CID62543922
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-(2,3,4-trimethoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCCN2)c(OC)c1OC
InChIInChI=1S/C15H23NO3/c1-17-13-9-8-11(14(18-2)15(13)19-3)12-7-5-4-6-10-16-12/h8-9,12,16H,4-7,10H2,1-3H3
InChIKeyAPFXPKZXMLFGEI-UHFFFAOYSA-N
XLogP2.92
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,3,4-trimethoxyphenyl)piperidine;hydrochloride
CID 171195335
(2S)-2-(2-chloro-3,4-dimethoxyphenyl)pyrrolidine
CID 66519603
2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 77131807
2-(2-methoxy-3-methylphenyl)azepane
CID 5021978
(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidine;hydrochloride
CID 171196102
2-(2,3-dichloro-4-methoxyphenyl)piperidine
CID 116962306
2-(2,3-dimethoxy-4-methylsulfonylphenyl)piperidine
CID 117482426
2-(6-bromo-2,3-dimethoxyphenyl)piperidine
CID 117483535
2-(5-chloro-2-methoxyphenyl)azepane
CID 4015818
2-(2,4,5-trimethoxyphenyl)azepane
CID 62543409
(2S)-2-(2,4-dimethoxyphenyl)piperidine
CID 7022848
2-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]piperidine
CID 117443056

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trimethoxyphenyl)azepane?
The IUPAC name of 2-(2,3,4-trimethoxyphenyl)azepane (CID 62543922) is 2-(2,3,4-trimethoxyphenyl)azepane.
What is the SMILES notation for 2-(2,3,4-trimethoxyphenyl)azepane?
The canonical SMILES for 2-(2,3,4-trimethoxyphenyl)azepane is COc1ccc(C2CCCCCN2)c(OC)c1OC.
What is the InChIKey of 2-(2,3,4-trimethoxyphenyl)azepane?
The InChIKey is APFXPKZXMLFGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-17-13-9-8-11(14(18-2)15(13)19-3)12-7-5-4-6-10-16-12/h8-9,12,16H,4-7,10H2,1-3H3.
What are the key properties of 2-(2,3,4-trimethoxyphenyl)azepane?
2-(2,3,4-trimethoxyphenyl)azepane has a molecular weight of 265.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trimethoxyphenyl)azepane is sourced from PubChem (CID 62543922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).