[2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C21H30NO6P — CID 46204811

IUPAC[2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIInChI=1S/C21H30NO6P/c1-2-3-14-27-20-10-8-19(9-11-20)18-6-4-17(5-7-18)12-13-21(22,15-23)16-28-29(24,25)26/h4-11,23H,2-3,12-16,22H2,1H3,(H2,24,25,26)
InChIKeyBAPITVWOROYTDM-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.26
Rot. Bonds12

About [2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 46204811) has the molecular formula C21H30NO6P and a molecular weight of 423.45 g/mol. Its IUPAC name is [2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID46204811
Molecular FormulaC21H30NO6P
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name[2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIInChI=1S/C21H30NO6P/c1-2-3-14-27-20-10-8-19(9-11-20)18-6-4-17(5-7-18)12-13-21(22,15-23)16-28-29(24,25)26/h4-11,23H,2-3,12-16,22H2,1H3,(H2,24,25,26)
InChIKeyBAPITVWOROYTDM-UHFFFAOYSA-N
XLogP3.26
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 46204811) is [2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1.
What is the InChIKey of [2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is BAPITVWOROYTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO6P/c1-2-3-14-27-20-10-8-19(9-11-20)18-6-4-17(5-7-18)12-13-21(22,15-23)16-28-29(24,25)26/h4-11,23H,2-3,12-16,22H2,1H3,(H2,24,25,26).
What are the key properties of [2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 423.45 g/mol, XLogP of 3.26, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-(4-butoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 46204811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).