Basic information
- CAS
67031-86-1- Standard SMILES
C[NH+](CCCCc1ccccc1)CCCOC(=O)c1ccccc1.[Cl-]- InChIKey
KNEBKPAADGTRIF-UHFFFAOYSA-N- Molecular formula
- C21H28ClNO2
- Average molar mass
- 361.9 g/mol
- Monoisotopic mass
- 361.1808568
Names & identifiers
- Preferred name
- Benzoic acid, 3-(N-methyl-N-(4-phenylbutyl)amino)propyl ester, hydrochloride
- IUPAC
- 3-benzoyloxypropyl-methyl-(4-phenylbutyl)azanium chloride
Names & synonyms
BENZOIC ACID, 3-(N-METHYL-N-(4-PHENYLBUTYL)AMINO)PROPYL ESTER, HYDROCHLORIDE67031-86-1RefChem:1079064
Database identifiers
- CAS
67031-86-1- PubChem CID
- 48950
Properties
Computed structural properties
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 11
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 333
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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