2-{[(e)-{4-[Bis(2-chloroethyl)amino]-2-methylphenyl}methylidene]amino}benzoic acid

HCID 265447

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Basic information

CAS: 18507-34-1
Standard SMILES: Cc1cc(N(CCCl)CCCl)ccc1C=Nc1ccccc1C(=O)O
InChIKey: AIYBTDBOUNYLLB-UHFFFAOYSA-N
Molecular formula: C19H20Cl2N2O2
Average molar mass: 379.3 g/mol
Monoisotopic mass: 378.0901833

Names & identifiers

Preferred name: 2-{[(e)-{4-[Bis(2-chloroethyl)amino]-2-methylphenyl}methylidene]amino}benzoic acid
IUPAC: 2-[[4-[bis(2-chloroethyl)amino]-2-methylphenyl]methylideneamino]benzoic acid

Names & synonyms

18507-34-12-{[(e)-{4-[bis(2-chloroethyl)amino]-2-methylphenyl}methylidene]amino}benzoic acidNSC101487DTXSID60295359NSC-101487Anthranilic acid, N-[4-[bis(2-chloroethyl)amino)-2-methylbenzylidene]-2-[(E)-({4-[Bis(2-chloroethyl)amino]-2-methylphenyl}methylidene)amino]benzoic acid

Database identifiers

CAS: 18507-34-1
PubChem CID: 265447
DTXSID: DTXSID60295359

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 52.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 25
Formal charge: 0
Complexity: 441

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