Benzoic acid, m-(bis(2-chloroethyl)amino)-, 2-(diethylamino)ethyl ester

HCID 32676

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Basic information

CAS: 76464-79-4
Standard SMILES: CCN(CC)CCOC(=O)c1ccccc1N(CCCl)CCCl
InChIKey: FNBAPWOLPLMSLI-UHFFFAOYSA-N
Molecular formula: C17H26Cl2N2O2
Average molar mass: 361.3 g/mol
Monoisotopic mass: 360.1371335

Names & identifiers

Preferred name: Benzoic acid, m-(bis(2-chloroethyl)amino)-, 2-(diethylamino)ethyl ester
IUPAC: 2-(diethylamino)ethyl 2-[bis(2-chloroethyl)amino]benzoate

Names & synonyms

BENZOIC ACID, m-(BIS(2-CHLOROETHYL)AMINO)-, 2-(DIETHYLAMINO)ETHYL ESTERm-(Bis(2-chloroethyl)amino)benzoic acid 2-(diethylamino)ethyl ester76464-79-4DTXSID00227270RefChem:327721DTXCID001497612-(diethylamino)ethyl 2-[bis(2-chloroethyl)amino]benzoate

Database identifiers

CAS: 76464-79-4
PubChem CID: 32676
DTXSID: DTXSID00227270

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 32.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 12
Heavy atoms: 23
Formal charge: 0
Complexity: 322

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