4-(4-ethoxy-2,5-dimethylphenyl)azepane

C16H25NO — CID 82296026

IUPAC4-(4-ethoxy-2,5-dimethylphenyl)azepane
SMILESCCOc1cc(C)c(C2CCCNCC2)cc1C
InChIInChI=1S/C16H25NO/c1-4-18-16-11-12(2)15(10-13(16)3)14-6-5-8-17-9-7-14/h10-11,14,17H,4-9H2,1-3H3
InChIKeyJGJNONIYECRRHH-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.56
Rot. Bonds3

About 4-(4-ethoxy-2,5-dimethylphenyl)azepane

4-(4-ethoxy-2,5-dimethylphenyl)azepane (PubChem CID 82296026) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-(4-ethoxy-2,5-dimethylphenyl)azepane.

Molecular Properties

Compound Name4-(4-ethoxy-2,5-dimethylphenyl)azepane
PubChem CID82296026
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-(4-ethoxy-2,5-dimethylphenyl)azepane
SMILESCCOc1cc(C)c(C2CCCNCC2)cc1C
InChIInChI=1S/C16H25NO/c1-4-18-16-11-12(2)15(10-13(16)3)14-6-5-8-17-9-7-14/h10-11,14,17H,4-9H2,1-3H3
InChIKeyJGJNONIYECRRHH-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-chloro-4-ethoxy-2-methylphenyl)azepane
CID 82304982
3-(4-ethoxy-2,5-dimethylphenyl)piperidin-2-one
CID 82130957
4-(4-methoxy-2-methylphenyl)azepane
CID 83261173
2-(4-ethoxy-2,5-dimethylphenyl)morpholine
CID 82116655
4-(4-bromo-2,5-dimethylphenyl)piperidine
CID 84808321
(5-cyclopropyl-2-ethoxy-4-methylphenyl)methanol;ethane
CID 156749426
4-cyclohexyl-5-ethoxy-2-methylphenol
CID 59929209
4-(5-bromo-2-ethoxy-4-methoxyphenyl)piperidine
CID 117499628
4-(4,5-dichloro-2-methylphenyl)piperidine
CID 84802563
2-ethyl-5-methyl-4-piperidin-4-ylphenol
CID 117313060
(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine
CID 96674039
4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)piperidine
CID 63156343

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2,5-dimethylphenyl)azepane?
The IUPAC name of 4-(4-ethoxy-2,5-dimethylphenyl)azepane (CID 82296026) is 4-(4-ethoxy-2,5-dimethylphenyl)azepane.
What is the SMILES notation for 4-(4-ethoxy-2,5-dimethylphenyl)azepane?
The canonical SMILES for 4-(4-ethoxy-2,5-dimethylphenyl)azepane is CCOc1cc(C)c(C2CCCNCC2)cc1C.
What is the InChIKey of 4-(4-ethoxy-2,5-dimethylphenyl)azepane?
The InChIKey is JGJNONIYECRRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-18-16-11-12(2)15(10-13(16)3)14-6-5-8-17-9-7-14/h10-11,14,17H,4-9H2,1-3H3.
What are the key properties of 4-(4-ethoxy-2,5-dimethylphenyl)azepane?
4-(4-ethoxy-2,5-dimethylphenyl)azepane has a molecular weight of 247.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2,5-dimethylphenyl)azepane is sourced from PubChem (CID 82296026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).