Basic information
- CAS
63916-76-7- Standard SMILES
CC1CCN(CC(C)C(C)OC(=O)c2ccccc2)CC1- InChIKey
QJUNWBNYYHDGAM-UHFFFAOYSA-N- Molecular formula
- C18H27NO2
- Average molar mass
- 289.4 g/mol
- Monoisotopic mass
- 289.2041791
Names & identifiers
- Preferred name
- Benzoic acid, 1,2-dimethyl-3-(4'-methylpiperidino)propyl ester
- IUPAC
- [3-methyl-4-(4-methylpiperidin-1-yl)butan-2-yl] benzoate
- English name
- 1,2-Dimethyl-3-(4-methylpiperidino)propyl=benzoate
- Molecular formula
- C18H27NO2
- Molecular weight
- 289.41
Names & synonyms
63916-76-7BENZOIC ACID, 1,2-DIMETHYL-3-(4'-METHYLPIPERIDINO)PROPYL ESTERRefChem:10789101,2-Dimethyl-3-(4'-methylpiperidino)propyl benzoateDTXSID409810263-Methyl-4-(4-methylpiperidin-1-yl)butan-2-yl benzoate1-Piperidinepropanol, α,β,4-trimethyl-, 1-benzoate1,2-Dimethyl-3-(4-methylpiperidino)propyl=benzoate
Database identifiers
- CAS
63916-76-7- PubChem CID
- 45238
- DTXSID
DTXSID40981026- Nikkaji
- J83.373H
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Boiling point
- 390.9 · 390.9±25.0 °C(Predicted)
- Density
- 1.006 · 1.006±0.06 g/cm3(Predicted)
- pka
- 9.35 · 9.35±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…