4-(2-amino-3-benzylperoxypropyl)phenol

C16H19NO3 — CID 89111499

IUPAC4-(2-amino-3-benzylperoxypropyl)phenol
SMILESNC(COOCc1ccccc1)Cc1ccc(O)cc1
InChIInChI=1S/C16H19NO3/c17-15(10-13-6-8-16(18)9-7-13)12-20-19-11-14-4-2-1-3-5-14/h1-9,15,18H,10-12,17H2
InChIKeyGIXQKNHOCAFIED-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.41
Rot. Bonds7

About 4-(2-amino-3-benzylperoxypropyl)phenol

4-(2-amino-3-benzylperoxypropyl)phenol (PubChem CID 89111499) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(2-amino-3-benzylperoxypropyl)phenol.

Molecular Properties

Compound Name4-(2-amino-3-benzylperoxypropyl)phenol
PubChem CID89111499
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-(2-amino-3-benzylperoxypropyl)phenol
SMILESNC(COOCc1ccccc1)Cc1ccc(O)cc1
InChIInChI=1S/C16H19NO3/c17-15(10-13-6-8-16(18)9-7-13)12-20-19-11-14-4-2-1-3-5-14/h1-9,15,18H,10-12,17H2
InChIKeyGIXQKNHOCAFIED-UHFFFAOYSA-N
XLogP2.41
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-phenylmethoxypropan-2-amine
CID 12815227
1-(2-amino-3-phenylpropoxy)ethenol
CID 91268849
4-[(2S)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropyl]phenol
CID 72711968
benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174518472
(2-amino-3-phenylpropoxy)carbonylazanium
CID 152772339
[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium
CID 4052014
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide
CID 67854900
2-aminoacetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 66894742
4-[(2R)-2-amino-3-hydroxypropyl]phenol;ethane
CID 143560226
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162307601

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-benzylperoxypropyl)phenol?
The IUPAC name of 4-(2-amino-3-benzylperoxypropyl)phenol (CID 89111499) is 4-(2-amino-3-benzylperoxypropyl)phenol.
What is the SMILES notation for 4-(2-amino-3-benzylperoxypropyl)phenol?
The canonical SMILES for 4-(2-amino-3-benzylperoxypropyl)phenol is NC(COOCc1ccccc1)Cc1ccc(O)cc1.
What is the InChIKey of 4-(2-amino-3-benzylperoxypropyl)phenol?
The InChIKey is GIXQKNHOCAFIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c17-15(10-13-6-8-16(18)9-7-13)12-20-19-11-14-4-2-1-3-5-14/h1-9,15,18H,10-12,17H2.
What are the key properties of 4-(2-amino-3-benzylperoxypropyl)phenol?
4-(2-amino-3-benzylperoxypropyl)phenol has a molecular weight of 273.33 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-benzylperoxypropyl)phenol is sourced from PubChem (CID 89111499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).