2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine

C4H10Br2ClN2OP — CID 135133688

IUPAC2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine
SMILESO=P(Cl)(NCCBr)NCCBr
InChIInChI=1S/C4H10Br2ClN2OP/c5-1-3-8-11(7,10)9-4-2-6/h1-4H2,(H2,8,9,10)
InChIKeyOAVSBJKCFUKJSD-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.30
Rot. Bonds6

About 2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine

2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine (PubChem CID 135133688) has the molecular formula C4H10Br2ClN2OP and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine
PubChem CID135133688
Molecular FormulaC4H10Br2ClN2OP
Molecular Weight328.37 g/mol
Exact Mass325.86
IUPAC Name2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine
SMILESO=P(Cl)(NCCBr)NCCBr
InChIInChI=1S/C4H10Br2ClN2OP/c5-1-3-8-11(7,10)9-4-2-6/h1-4H2,(H2,8,9,10)
InChIKeyOAVSBJKCFUKJSD-UHFFFAOYSA-N
XLogP2.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine?
The IUPAC name of 2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine (CID 135133688) is 2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine.
What is the SMILES notation for 2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine?
The canonical SMILES for 2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine is O=P(Cl)(NCCBr)NCCBr.
What is the InChIKey of 2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine?
The InChIKey is OAVSBJKCFUKJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10Br2ClN2OP/c5-1-3-8-11(7,10)9-4-2-6/h1-4H2,(H2,8,9,10).
What are the key properties of 2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine?
2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine has a molecular weight of 328.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine is sourced from PubChem (CID 135133688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).