Hydrocinnamic acid, p-(bis(2-chloroethyl)amino)-beta-methyl-, hydrochloride

HCID 18653

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Basic information

CAS: 3276-05-9
Standard SMILES: CC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.Cl
InChIKey: RULFWDFJJQKVMQ-UHFFFAOYSA-N
Molecular formula: C14H20Cl3NO2
Average molar mass: 340.7 g/mol
Monoisotopic mass: 339.055962

Names & identifiers

Preferred name: Hydrocinnamic acid, p-(bis(2-chloroethyl)amino)-beta-methyl-, hydrochloride
IUPAC: 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylpropanoic acid;hydrochloride

Names & synonyms

beta-p-N-Di(beta-chloroethyl)aminophenylbutyric acid hydrochloride3276-05-9p-(Bis(2-chloroethyl)amino)-beta-methylhydrocinnamic acid hydrochlorideBenzenepropanoic acid, 4-(bis(2-chloroethyl)amino)-beta-methyl-, hydrochlorideHYDROCINNAMIC ACID, p-(BIS(2-CHLOROETHYL)AMINO)-beta-METHYL-, HYDROCHLORIDERefChem:348324DTXSID809544113-{4-[Bis(2-chloroethyl)amino]phenyl}-2-methylpropanoic acid--hydrogen chloride (1/1)

Database identifiers

CAS: 3276-05-9
PubChem CID: 18653
DTXSID: DTXSID80954411

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 20
Formal charge: 0
Complexity: 262

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