[(4-benzylanilino)-phosphonomethyl]phosphonic acid

C14H17NO6P2 — CID 5277493

IUPAC[(4-benzylanilino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ccc(Cc2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
InChIKeyUUWAWXLKQDUPIO-UHFFFAOYSA-N
MW357.24 g/mol
LogP2.33
Rot. Bonds6

About [(4-benzylanilino)-phosphonomethyl]phosphonic acid

[(4-benzylanilino)-phosphonomethyl]phosphonic acid (PubChem CID 5277493) has the molecular formula C14H17NO6P2 and a molecular weight of 357.24 g/mol. Its IUPAC name is [(4-benzylanilino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(4-benzylanilino)-phosphonomethyl]phosphonic acid
PubChem CID5277493
Molecular FormulaC14H17NO6P2
Molecular Weight357.24 g/mol
Exact Mass357.05
IUPAC Name[(4-benzylanilino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ccc(Cc2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
InChIKeyUUWAWXLKQDUPIO-UHFFFAOYSA-N
XLogP2.33
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-benzylanilino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(4-benzylanilino)-phosphonomethyl]phosphonic acid (CID 5277493) is [(4-benzylanilino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(4-benzylanilino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(4-benzylanilino)-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1ccc(Cc2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of [(4-benzylanilino)-phosphonomethyl]phosphonic acid?
The InChIKey is UUWAWXLKQDUPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [(4-benzylanilino)-phosphonomethyl]phosphonic acid?
[(4-benzylanilino)-phosphonomethyl]phosphonic acid has a molecular weight of 357.24 g/mol, XLogP of 2.33, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-benzylanilino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 5277493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).