Basic information
- CAS
77063-17-3- Standard SMILES
CCCCOC(=O)CCCc1ccc(N(CCCl)CCCl)cc1- InChIKey
NDKJFNYAHPWZHB-UHFFFAOYSA-N- Molecular formula
- C18H27Cl2NO2
- Average molar mass
- 360.3 g/mol
- Monoisotopic mass
- 359.1418845
Names & identifiers
- Preferred name
- Benzenebutanoic acid, butyl ester
- IUPAC
- butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Names & synonyms
77063-17-3Benzenebutanoic acid, butyl esterNSC236260DTXSID10311038NSC-236260Butyl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate
Database identifiers
- CAS
77063-17-3- PubChem CID
- 314962
- DTXSID
DTXSID10311038
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 301
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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