[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate

C20H36NO6P — CID 23249406

IUPAC[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate
SMILESCCCCCCCOc1ccc(CCC(N)(CCCO)COP(=O)(O)O)cc1
InChIInChI=1S/C20H36NO6P/c1-2-3-4-5-6-16-26-19-10-8-18(9-11-19)12-14-20(21,13-7-15-22)17-27-28(23,24)25/h8-11,22H,2-7,12-17,21H2,1H3,(H2,23,24,25)
InChIKeyGPVCTCOMFMUXFX-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.55
Rot. Bonds16

About [2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate

[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate (PubChem CID 23249406) has the molecular formula C20H36NO6P and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate
PubChem CID23249406
Molecular FormulaC20H36NO6P
Molecular Weight417.48 g/mol
Exact Mass417.23
IUPAC Name[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate
SMILESCCCCCCCOc1ccc(CCC(N)(CCCO)COP(=O)(O)O)cc1
InChIInChI=1S/C20H36NO6P/c1-2-3-4-5-6-16-26-19-10-8-18(9-11-19)12-14-20(21,13-7-15-22)17-27-28(23,24)25/h8-11,22H,2-7,12-17,21H2,1H3,(H2,23,24,25)
InChIKeyGPVCTCOMFMUXFX-UHFFFAOYSA-N
XLogP3.55
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.55
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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Related Compounds

2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
CID 54767032
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
[2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride
CID 46885916
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
[(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate
CID 59655591
2-amino-5-(4-butylphenoxy)-2-ethylpentan-1-ol
CID 106810666
2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
CID 22439347

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate (CID 23249406) is [2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate is CCCCCCCOc1ccc(CCC(N)(CCCO)COP(=O)(O)O)cc1.
What is the InChIKey of [2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate?
The InChIKey is GPVCTCOMFMUXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36NO6P/c1-2-3-4-5-6-16-26-19-10-8-18(9-11-19)12-14-20(21,13-7-15-22)17-27-28(23,24)25/h8-11,22H,2-7,12-17,21H2,1H3,(H2,23,24,25).
What are the key properties of [2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate?
[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate has a molecular weight of 417.48 g/mol, XLogP of 3.55, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate is sourced from PubChem (CID 23249406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).