[(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid

C9H15NO6P2 — CID 87605187

IUPAC[(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid
SMILESCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1C
InChIInChI=1S/C9H15NO6P2/c1-6-3-4-8(5-7(6)2)10-9(17(11,12)13)18(14,15)16/h3-5,9-10H,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyPCHYRVJWWOKFPC-UHFFFAOYSA-N
MW295.17 g/mol
LogP1.35
Rot. Bonds4

About [(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid

[(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid (PubChem CID 87605187) has the molecular formula C9H15NO6P2 and a molecular weight of 295.17 g/mol. Its IUPAC name is [(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid
PubChem CID87605187
Molecular FormulaC9H15NO6P2
Molecular Weight295.17 g/mol
Exact Mass295.04
IUPAC Name[(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid
SMILESCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1C
InChIInChI=1S/C9H15NO6P2/c1-6-3-4-8(5-7(6)2)10-9(17(11,12)13)18(14,15)16/h3-5,9-10H,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyPCHYRVJWWOKFPC-UHFFFAOYSA-N
XLogP1.35
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3,4-dimethylanilino)-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-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid
CID 118707094
[phosphono-(pyridin-4-ylamino)methyl]phosphonic acid
CID 13323581
3-(3,4-dimethylanilino)butanoic acid
CID 12999033
(2R)-2-(3,4-dimethylanilino)-2-phenylacetic acid
CID 7148217
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
2-(3,4-dimethylanilino)-4-methylpentanoic acid
CID 82129445
[(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid
CID 42948672
2-(3,4-dimethylanilino)-N-naphthalen-2-ylpropanamide
CID 78666889
N-(3,4-dimethylphenyl)-2,4,5-trimethylbenzamide
CID 100707473
N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide
CID 1159829
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237

Frequently Asked Questions

What is the IUPAC name of [(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid (CID 87605187) is [(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid is Cc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1C.
What is the InChIKey of [(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid?
The InChIKey is PCHYRVJWWOKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6P2/c1-6-3-4-8(5-7(6)2)10-9(17(11,12)13)18(14,15)16/h3-5,9-10H,1-2H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid?
[(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid has a molecular weight of 295.17 g/mol, XLogP of 1.35, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 87605187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).