3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol

C23H33NO — CID 10449874

IUPAC3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol
SMILESCC(C)(C)c1cc(O)c(CNCCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C23H33NO/c1-22(2,3)18-14-20(23(4,5)6)19(21(25)15-18)16-24-13-12-17-10-8-7-9-11-17/h7-11,14-15,24-25H,12-13,16H2,1-6H3
InChIKeyQLYABBCGSJYAHP-UHFFFAOYSA-N
MW339.52 g/mol
LogP5.32
Rot. Bonds5

About 3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol

3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol (PubChem CID 10449874) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol.

Molecular Properties

Compound Name3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol
PubChem CID10449874
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol
SMILESCC(C)(C)c1cc(O)c(CNCCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C23H33NO/c1-22(2,3)18-14-20(23(4,5)6)19(21(25)15-18)16-24-13-12-17-10-8-7-9-11-17/h7-11,14-15,24-25H,12-13,16H2,1-6H3
InChIKeyQLYABBCGSJYAHP-UHFFFAOYSA-N
XLogP5.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol?
The IUPAC name of 3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol (CID 10449874) is 3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol.
What is the SMILES notation for 3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol?
The canonical SMILES for 3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol is CC(C)(C)c1cc(O)c(CNCCc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol?
The InChIKey is QLYABBCGSJYAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO/c1-22(2,3)18-14-20(23(4,5)6)19(21(25)15-18)16-24-13-12-17-10-8-7-9-11-17/h7-11,14-15,24-25H,12-13,16H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol?
3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol has a molecular weight of 339.52 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol is sourced from PubChem (CID 10449874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).