[phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid

C15H20N2O7P2 — CID 54674305

IUPAC[phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid
SMILESCC(C)Oc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIInChI=1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyDTXBFSJBRGLOHO-UHFFFAOYSA-N
MW402.28 g/mol
LogP2.59
Rot. Bonds7

About [phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid

[phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid (PubChem CID 54674305) has the molecular formula C15H20N2O7P2 and a molecular weight of 402.28 g/mol. Its IUPAC name is [phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid.

Molecular Properties

Compound Name[phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid
PubChem CID54674305
Molecular FormulaC15H20N2O7P2
Molecular Weight402.28 g/mol
Exact Mass402.07
IUPAC Name[phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid
SMILESCC(C)Oc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIInChI=1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyDTXBFSJBRGLOHO-UHFFFAOYSA-N
XLogP2.59
TPSA149.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.59
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 [phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid?
The IUPAC name of [phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid (CID 54674305) is [phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid.
What is the SMILES notation for [phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid?
The canonical SMILES for [phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid is CC(C)Oc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1.
What is the InChIKey of [phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid?
The InChIKey is DTXBFSJBRGLOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23).
What are the key properties of [phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid?
[phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid has a molecular weight of 402.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphono-[[4-(4-propan-2-yloxyphenyl)-2-pyridinyl]amino]methyl]phosphonic acid is sourced from PubChem (CID 54674305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).