{4-[Bis(2-chloroethyl)amino]phenyl}(phenyl)acetonitrile
Basic information
- CAS
13196-54-8- Standard SMILES
N#CC(c1ccccc1)c1ccc(N(CCCl)CCCl)cc1- InChIKey
JSUXVEZROQAZGR-UHFFFAOYSA-N- Molecular formula
- C18H18Cl2N2
- Average molar mass
- 333.3 g/mol
- Monoisotopic mass
- 332.084704
Names & identifiers
- Preferred name
- {4-[Bis(2-chloroethyl)amino]phenyl}(phenyl)acetonitrile
- IUPAC
- 2-[4-[bis(2-chloroethyl)amino]phenyl]-2-phenylacetonitrile
Names & synonyms
13196-54-8{4-[bis(2-chloroethyl)amino]phenyl}(phenyl)acetonitrileNSC67131Benzeneacetonitrile,4-[bis(2-chloroethyl)amino]-a-phenyl-DTXSID20290163NSC-67131DS-010096
Database identifiers
- CAS
13196-54-8- PubChem CID
- 249146
- DTXSID
DTXSID20290163
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 345
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Compound notes
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