1H-Azepin-4-ol, hexahydro-1-phenethyl-4-phenyl-, propionate (ester)
Basic information
- CAS
3397-67-9- Standard SMILES
CCC(=O)OC1(c2ccccc2)CCCN(CCc2ccccc2)CC1- InChIKey
PXYFQMHJUBSUJF-UHFFFAOYSA-N- Molecular formula
- C23H29NO2
- Average molar mass
- 351.5 g/mol
- Monoisotopic mass
- 351.21982917
Names & identifiers
- Preferred name
- 1H-Azepin-4-ol, hexahydro-1-phenethyl-4-phenyl-, propionate (ester)
- IUPAC
- [4-phenyl-1-(2-phenylethyl)azepan-4-yl] propanoate
Names & synonyms
3397-67-91H-AZEPIN-4-OL, HEXAHYDRO-1-PHENETHYL-4-PHENYL-, PROPIONATE (ester)RefChem:10577811-Phenethyl-4-phenyl-4-propionyloxyazacycloheptaneBRN 13986581-Phenethyl-4-phenylhexahydro-1H-azepin-4-ol propionate (ester)5-21-02-00398 (Beilstein Handbook Reference)DTXSID909555504-Phenyl-1-(2-phenylethyl)azepan-4-yl propanoate
Database identifiers
- CAS
3397-67-9- PubChem CID
- 18832
- DTXSID
DTXSID90955550
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 426
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…