[4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid

C13H23NO8P2 — CID 155789741

IUPAC[4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(CN(CCO)CCO)cc1CP(=O)(O)O
InChIInChI=1S/C13H23NO8P2/c15-5-3-14(4-6-16)8-11-1-2-12(9-23(17,18)19)13(7-11)10-24(20,21)22/h1-2,7,15-16H,3-6,8-10H2,(H2,17,18,19)(H2,20,21,22)
InChIKeyMHCWHOXJSRIWCU-UHFFFAOYSA-N
MW383.27 g/mol
LogP-0.17
Rot. Bonds10

About [4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid

[4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid (PubChem CID 155789741) has the molecular formula C13H23NO8P2 and a molecular weight of 383.27 g/mol. Its IUPAC name is [4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid
PubChem CID155789741
Molecular FormulaC13H23NO8P2
Molecular Weight383.27 g/mol
Exact Mass383.09
IUPAC Name[4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(CN(CCO)CCO)cc1CP(=O)(O)O
InChIInChI=1S/C13H23NO8P2/c15-5-3-14(4-6-16)8-11-1-2-12(9-23(17,18)19)13(7-11)10-24(20,21)22/h1-2,7,15-16H,3-6,8-10H2,(H2,17,18,19)(H2,20,21,22)
InChIKeyMHCWHOXJSRIWCU-UHFFFAOYSA-N
XLogP-0.17
TPSA158.76 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic 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

[2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid
CID 10247916
[3-[[(3-ethylphenyl)methyl-(2-hydroxyethyl)amino]methyl]phenyl]methylphosphonic acid
CID 139552200
[2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid
CID 88617789
3-[(3,4-diethylphenyl)methyl-[[4-(dinitrosophosphorylmethyl)-3-ethylphenyl]methyl]amino]propan-1-ol
CID 139552210
2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 94810816
2-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]acetamide
CID 144663757
2-[(4-bromophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 784350
2-[(3,4-dibromophenyl)methyl-propylamino]ethanol
CID 115880013
[2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid
CID 102313715
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
4-[[bis(2-hydroxyethyl)amino]methyl]-N,N-dimethylbenzamide
CID 111487813
[naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid
CID 20776509

Frequently Asked Questions

What is the IUPAC name of [4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid?
The IUPAC name of [4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid (CID 155789741) is [4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid is O=P(O)(O)Cc1ccc(CN(CCO)CCO)cc1CP(=O)(O)O.
What is the InChIKey of [4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid?
The InChIKey is MHCWHOXJSRIWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO8P2/c15-5-3-14(4-6-16)8-11-1-2-12(9-23(17,18)19)13(7-11)10-24(20,21)22/h1-2,7,15-16H,3-6,8-10H2,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid?
[4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid has a molecular weight of 383.27 g/mol, XLogP of -0.17, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid is sourced from PubChem (CID 155789741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).