[2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid

C16H21NO5P2 — CID 58071540

IUPAC[2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid
SMILESCP(=O)(O)c1ccccc1CCCNc1ccccc1P(=O)(O)O
InChIInChI=1S/C16H21NO5P2/c1-23(18,19)15-10-4-2-7-13(15)8-6-12-17-14-9-3-5-11-16(14)24(20,21)22/h2-5,7,9-11,17H,6,8,12H2,1H3,(H,18,19)(H2,20,21,22)
InChIKeyJQVVCWYRGAREMD-UHFFFAOYSA-N
MW369.29 g/mol
LogP2.06
Rot. Bonds7

About [2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid

[2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid (PubChem CID 58071540) has the molecular formula C16H21NO5P2 and a molecular weight of 369.29 g/mol. Its IUPAC name is [2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid
PubChem CID58071540
Molecular FormulaC16H21NO5P2
Molecular Weight369.29 g/mol
Exact Mass369.09
IUPAC Name[2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid
SMILESCP(=O)(O)c1ccccc1CCCNc1ccccc1P(=O)(O)O
InChIInChI=1S/C16H21NO5P2/c1-23(18,19)15-10-4-2-7-13(15)8-6-12-17-14-9-3-5-11-16(14)24(20,21)22/h2-5,7,9-11,17H,6,8,12H2,1H3,(H,18,19)(H2,20,21,22)
InChIKeyJQVVCWYRGAREMD-UHFFFAOYSA-N
XLogP2.06
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid?
The IUPAC name of [2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid (CID 58071540) is [2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid.
What is the SMILES notation for [2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid?
The canonical SMILES for [2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid is CP(=O)(O)c1ccccc1CCCNc1ccccc1P(=O)(O)O.
What is the InChIKey of [2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid?
The InChIKey is JQVVCWYRGAREMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5P2/c1-23(18,19)15-10-4-2-7-13(15)8-6-12-17-14-9-3-5-11-16(14)24(20,21)22/h2-5,7,9-11,17H,6,8,12H2,1H3,(H,18,19)(H2,20,21,22).
What are the key properties of [2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid?
[2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid has a molecular weight of 369.29 g/mol, XLogP of 2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-[hydroxy(methyl)phosphoryl]phenyl]propylamino]phenyl]phosphonic acid is sourced from PubChem (CID 58071540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).