[1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid

C12H21NO8P2 — CID 11728340

IUPAC[1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCN(CCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H21NO8P2/c1-13(9-10-21-11-5-3-2-4-6-11)8-7-12(14,22(15,16)17)23(18,19)20/h2-6,14H,7-10H2,1H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyZEQNCEOOAYAQEG-UHFFFAOYSA-N
MW369.25 g/mol
LogP0.39
Rot. Bonds9

About [1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 11728340) has the molecular formula C12H21NO8P2 and a molecular weight of 369.25 g/mol. Its IUPAC name is [1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid
PubChem CID11728340
Molecular FormulaC12H21NO8P2
Molecular Weight369.25 g/mol
Exact Mass369.07
IUPAC Name[1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCN(CCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H21NO8P2/c1-13(9-10-21-11-5-3-2-4-6-11)8-7-12(14,22(15,16)17)23(18,19)20/h2-6,14H,7-10H2,1H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyZEQNCEOOAYAQEG-UHFFFAOYSA-N
XLogP0.39
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid (CID 11728340) is [1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid is CN(CCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is ZEQNCEOOAYAQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO8P2/c1-13(9-10-21-11-5-3-2-4-6-11)8-7-12(14,22(15,16)17)23(18,19)20/h2-6,14H,7-10H2,1H3,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 369.25 g/mol, XLogP of 0.39, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[methyl(2-phenoxyethyl)amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 11728340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).