[(3-phenylanilino)-phosphonomethyl]phosphonic acid

C13H15NO6P2 — CID 5277466

IUPAC[(3-phenylanilino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
InChIKeyIXFMBXNLOHKCPT-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.40
Rot. Bonds5

About [(3-phenylanilino)-phosphonomethyl]phosphonic acid

[(3-phenylanilino)-phosphonomethyl]phosphonic acid (PubChem CID 5277466) has the molecular formula C13H15NO6P2 and a molecular weight of 343.21 g/mol. Its IUPAC name is [(3-phenylanilino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(3-phenylanilino)-phosphonomethyl]phosphonic acid
PubChem CID5277466
Molecular FormulaC13H15NO6P2
Molecular Weight343.21 g/mol
Exact Mass343.04
IUPAC Name[(3-phenylanilino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
InChIKeyIXFMBXNLOHKCPT-UHFFFAOYSA-N
XLogP2.40
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3-phenylanilino)-phosphonomethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid
CID 5277498
[[(4-phenyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
CID 54669881
(3-phenylphenyl)carbamic acid
CID 611602
[hydroxy-(3-phenylphenyl)methyl]phosphonic acid
CID 117062320
N-phenyl-3-(4-phenylphenyl)aniline
CID 58389913
[[[5-(diphosphonomethylamino)naphthalen-1-yl]amino]-phosphonomethyl]phosphonic acid
CID 71528946
[phosphono-(pyridin-4-ylamino)methyl]phosphonic acid
CID 13323581
3-phenylbenzamide;phosphoric acid
CID 130454344
[[(4-phenyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 19992029
[amino-(4-phenylphenyl)methyl]phosphonic acid
CID 4568933
1-phenyl-3-(sulfinatoamino)benzene
CID 57143520
1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
CID 88865103

Frequently Asked Questions

What is the IUPAC name of [(3-phenylanilino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(3-phenylanilino)-phosphonomethyl]phosphonic acid (CID 5277466) is [(3-phenylanilino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(3-phenylanilino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(3-phenylanilino)-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1cccc(-c2ccccc2)c1)P(=O)(O)O.
What is the InChIKey of [(3-phenylanilino)-phosphonomethyl]phosphonic acid?
The InChIKey is IXFMBXNLOHKCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [(3-phenylanilino)-phosphonomethyl]phosphonic acid?
[(3-phenylanilino)-phosphonomethyl]phosphonic acid has a molecular weight of 343.21 g/mol, XLogP of 2.40, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-phenylanilino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 5277466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).