2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol

C16H27NO3 — CID 173325621

IUPAC2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol
SMILESCC(C)(C)c1cc(OO)cc(C(C)(C)C)c1C(O)CN
InChIInChI=1S/C16H27NO3/c1-15(2,3)11-7-10(20-19)8-12(16(4,5)6)14(11)13(18)9-17/h7-8,13,18-19H,9,17H2,1-6H3
InChIKeyFDZVOTABKRQRBY-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.13
Rot. Bonds3

About 2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol

2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol (PubChem CID 173325621) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol.

Molecular Properties

Compound Name2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol
PubChem CID173325621
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol
SMILESCC(C)(C)c1cc(OO)cc(C(C)(C)C)c1C(O)CN
InChIInChI=1S/C16H27NO3/c1-15(2,3)11-7-10(20-19)8-12(16(4,5)6)14(11)13(18)9-17/h7-8,13,18-19H,9,17H2,1-6H3
InChIKeyFDZVOTABKRQRBY-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol?
The IUPAC name of 2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol (CID 173325621) is 2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol.
What is the SMILES notation for 2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol?
The canonical SMILES for 2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol is CC(C)(C)c1cc(OO)cc(C(C)(C)C)c1C(O)CN.
What is the InChIKey of 2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol?
The InChIKey is FDZVOTABKRQRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-15(2,3)11-7-10(20-19)8-12(16(4,5)6)14(11)13(18)9-17/h7-8,13,18-19H,9,17H2,1-6H3.
What are the key properties of 2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol?
2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol has a molecular weight of 281.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,6-ditert-butyl-4-hydroperoxyphenyl)ethanol is sourced from PubChem (CID 173325621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).