N-[amino-(4-nitrophenoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

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Basic information

CAS: 70539-67-2
Standard SMILES: NP(=O)(Oc1ccc([N+](=O)[O-])cc1)N(CCCl)CCCl
InChIKey: RNYWBVCOEMSHJP-UHFFFAOYSA-N
Molecular formula: C10H14Cl2N3O4P
Average molar mass: 342.11 g/mol
Monoisotopic mass: 341.0098983

Names & identifiers

Preferred name: N-[amino-(4-nitrophenoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
IUPAC: N-[amino-(4-nitrophenoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

Names & synonyms

70539-67-2NSC278622N-[amino-(4-nitrophenoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamineCHEMBL3229292DTXSID40313929NSC-2786224-Nitrophenyl N,N-bis(2-chloroethyl)phosphorodiamidate

Database identifiers

CAS: 70539-67-2
PubChem CID: 322240
DTXSID: DTXSID40313929
ChEMBL: CHEMBL3229292

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 101 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 20
Formal charge: 0
Complexity: 355

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Compound notes

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