[1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid

C14H25NO8P2 — CID 10949322

IUPAC[1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C14H25NO8P2/c1-15(10-5-6-12-23-13-7-3-2-4-8-13)11-9-14(16,24(17,18)19)25(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyPHJKOHNOPDCMQN-UHFFFAOYSA-N
MW397.30 g/mol
LogP1.17
Rot. Bonds11

About [1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 10949322) has the molecular formula C14H25NO8P2 and a molecular weight of 397.30 g/mol. Its IUPAC name is [1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid
PubChem CID10949322
Molecular FormulaC14H25NO8P2
Molecular Weight397.30 g/mol
Exact Mass397.11
IUPAC Name[1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C14H25NO8P2/c1-15(10-5-6-12-23-13-7-3-2-4-8-13)11-9-14(16,24(17,18)19)25(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyPHJKOHNOPDCMQN-UHFFFAOYSA-N
XLogP1.17
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]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

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid (CID 10949322) is [1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid is CN(CCCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is PHJKOHNOPDCMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO8P2/c1-15(10-5-6-12-23-13-7-3-2-4-8-13)11-9-14(16,24(17,18)19)25(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 397.30 g/mol, XLogP of 1.17, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 10949322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).