2-(2,4,5-trimethoxyphenyl)azepane

C15H23NO3 — CID 62543409

IUPAC2-(2,4,5-trimethoxyphenyl)azepane
SMILESCOc1cc(OC)c(C2CCCCCN2)cc1OC
InChIInChI=1S/C15H23NO3/c1-17-13-10-15(19-3)14(18-2)9-11(13)12-7-5-4-6-8-16-12/h9-10,12,16H,4-8H2,1-3H3
InChIKeyBDQWBCUYVGVXFD-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.92
Rot. Bonds4

About 2-(2,4,5-trimethoxyphenyl)azepane

2-(2,4,5-trimethoxyphenyl)azepane (PubChem CID 62543409) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-(2,4,5-trimethoxyphenyl)azepane.

Molecular Properties

Compound Name2-(2,4,5-trimethoxyphenyl)azepane
PubChem CID62543409
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-(2,4,5-trimethoxyphenyl)azepane
SMILESCOc1cc(OC)c(C2CCCCCN2)cc1OC
InChIInChI=1S/C15H23NO3/c1-17-13-10-15(19-3)14(18-2)9-11(13)12-7-5-4-6-8-16-12/h9-10,12,16H,4-8H2,1-3H3
InChIKeyBDQWBCUYVGVXFD-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

2-(2,5-dimethoxy-4-propan-2-ylphenyl)piperidine
CID 117413709
2-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]piperidine
CID 117451731
2-[4-(fluoromethyl)-2,5-dimethoxyphenyl]pyrrolidine
CID 84701260
2-(5-chloro-2-methoxyphenyl)azepane
CID 4015818
(2S)-2-(2,4-dimethoxyphenyl)piperidine
CID 7022848
2-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]piperidine
CID 117421939
2-[2-(fluoromethyl)-4,5-dimethoxyphenyl]pyrrolidine
CID 84701267
(2S)-2-(4-fluoro-2-methoxyphenyl)piperidine
CID 96773994
2,5-dimethoxy-N,N-dimethyl-4-pyrrolidin-2-ylaniline
CID 117379645
2-(2-fluoro-5-methoxy-4-methylphenyl)piperidine
CID 84789182
2-[4,5-dimethoxy-2-(methoxymethyl)phenyl]pyrrolidine
CID 117381690
(2R)-2-(2,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171195361

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethoxyphenyl)azepane?
The IUPAC name of 2-(2,4,5-trimethoxyphenyl)azepane (CID 62543409) is 2-(2,4,5-trimethoxyphenyl)azepane.
What is the SMILES notation for 2-(2,4,5-trimethoxyphenyl)azepane?
The canonical SMILES for 2-(2,4,5-trimethoxyphenyl)azepane is COc1cc(OC)c(C2CCCCCN2)cc1OC.
What is the InChIKey of 2-(2,4,5-trimethoxyphenyl)azepane?
The InChIKey is BDQWBCUYVGVXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-17-13-10-15(19-3)14(18-2)9-11(13)12-7-5-4-6-8-16-12/h9-10,12,16H,4-8H2,1-3H3.
What are the key properties of 2-(2,4,5-trimethoxyphenyl)azepane?
2-(2,4,5-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-(2,4,5-trimethoxyphenyl)azepane is sourced from PubChem (CID 62543409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).