4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium

C29H31NO2P+ — CID 155013002

IUPAC4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium
SMILESNCc1ccc(OCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O
InChIInChI=1S/C29H30NO2P/c30-23-24-18-19-25(22-29(24)31)32-20-10-11-21-33(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-9,12-19,22H,10-11,20-21,23,30H2/p+1
InChIKeyAPRSSJNWOMPIPH-UHFFFAOYSA-O
MW456.55 g/mol
LogP5.00
Rot. Bonds10

About 4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium

4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium (PubChem CID 155013002) has the molecular formula C29H31NO2P+ and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium
PubChem CID155013002
Molecular FormulaC29H31NO2P+
Molecular Weight456.55 g/mol
Exact Mass456.21
IUPAC Name4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium
SMILESNCc1ccc(OCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O
InChIInChI=1S/C29H30NO2P/c30-23-24-18-19-25(22-29(24)31)32-20-10-11-21-33(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-9,12-19,22H,10-11,20-21,23,30H2/p+1
InChIKeyAPRSSJNWOMPIPH-UHFFFAOYSA-O
XLogP5.00
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
CID 44589590
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium
CID 155565859
14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide
CID 155565858
3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium
CID 59248407
4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 171355772
4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
CID 159011152
2-benzyl-5-octoxyphenol
CID 143162484
2-(aminomethyl)-5-methoxyphenol;ethane
CID 154662698
4-methoxybutyl(triphenyl)phosphanium
CID 86618875
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
CID 44589591
2-ethyl-5-(4-methoxybutoxy)phenol
CID 135193551

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium?
The IUPAC name of 4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium (CID 155013002) is 4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium.
What is the SMILES notation for 4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium?
The canonical SMILES for 4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium is NCc1ccc(OCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.
What is the InChIKey of 4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium?
The InChIKey is APRSSJNWOMPIPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30NO2P/c30-23-24-18-19-25(22-29(24)31)32-20-10-11-21-33(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-9,12-19,22H,10-11,20-21,23,30H2/p+1.
What are the key properties of 4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium?
4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium has a molecular weight of 456.55 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium is sourced from PubChem (CID 155013002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).