[2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid

C10H17NO6P2 — CID 87763045

IUPAC[2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid
SMILESCOP(=O)(OC)C(Cc1ccc(N)cc1)P(=O)(O)O
InChIInChI=1S/C10H17NO6P2/c1-16-19(15,17-2)10(18(12,13)14)7-8-3-5-9(11)6-4-8/h3-6,10H,7,11H2,1-2H3,(H2,12,13,14)
InChIKeyPHTVBDGWHBONTK-UHFFFAOYSA-N
MW309.20 g/mol
LogP1.80
Rot. Bonds6

About [2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid

[2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid (PubChem CID 87763045) has the molecular formula C10H17NO6P2 and a molecular weight of 309.20 g/mol. Its IUPAC name is [2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid
PubChem CID87763045
Molecular FormulaC10H17NO6P2
Molecular Weight309.20 g/mol
Exact Mass309.05
IUPAC Name[2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid
SMILESCOP(=O)(OC)C(Cc1ccc(N)cc1)P(=O)(O)O
InChIInChI=1S/C10H17NO6P2/c1-16-19(15,17-2)10(18(12,13)14)7-8-3-5-9(11)6-4-8/h3-6,10H,7,11H2,1-2H3,(H2,12,13,14)
InChIKeyPHTVBDGWHBONTK-UHFFFAOYSA-N
XLogP1.80
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]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

1-[2,2-bis(dimethoxyphosphoryl)ethyl]-4-chlorobenzene
CID 10193691
3-(4-aminophenyl)-2-phosphonopropanoic acid
CID 66787691
4-(2,2-dimethoxyethyl)aniline
CID 18173527
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033
[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid
CID 167673236
methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate
CID 141068756
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide
CID 166868032
1-dimethoxyphosphoryl-2-phenylethanamine
CID 12504647
methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate
CID 90976006
2-[(4-aminophenyl)methyl]propane-1,3-diol
CID 19593975
3-(4-aminophenyl)-2-ethoxypropane-1,1-diol
CID 143824751

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid?
The IUPAC name of [2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid (CID 87763045) is [2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid.
What is the SMILES notation for [2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid?
The canonical SMILES for [2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid is COP(=O)(OC)C(Cc1ccc(N)cc1)P(=O)(O)O.
What is the InChIKey of [2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid?
The InChIKey is PHTVBDGWHBONTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6P2/c1-16-19(15,17-2)10(18(12,13)14)7-8-3-5-9(11)6-4-8/h3-6,10H,7,11H2,1-2H3,(H2,12,13,14).
What are the key properties of [2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid?
[2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid has a molecular weight of 309.20 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-1-dimethoxyphosphorylethyl]phosphonic acid is sourced from PubChem (CID 87763045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).