2-(4-Ethoxyphenyl)azepane
Basic information
- CAS
383129-32-6- Standard SMILES
CCOc1ccc(C2CCCCCN2)cc1- InChIKey
DMMRUUPDPAVQQH-UHFFFAOYSA-N- Molecular formula
- C14H21NO
- Average molar mass
- 219.32 g/mol
Names & identifiers
- Preferred name
- 2-(4-Ethoxyphenyl)azepane
- IUPAC
- 2-(4-ethoxyphenyl)azepane
- English name
- 1H-Azepine,2-(4-ethoxyphenyl)hexahydro-(9CI)
- Molecular formula
- C14H21NO
- Molecular weight
- 219.32
Names & synonyms
2-(4-ethoxyphenyl)azepane383129-32-61H-Azepine,2-(4-ethoxyphenyl)hexahydro-(9CI)AKOS0056388821H-Azepine, 2-(4-ethoxyphenyl)hexahydro-
Database identifiers
- CAS
383129-32-6
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 21.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Boiling point
- 334.3 · 334.3±35.0 °C(Predicted)
- Density
- 0.975 · 0.975±0.06 g/cm3(Predicted)
- pka
- 10.67 · 10.67±0.40(Predicted)
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Compound notes
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