2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol

C19H26N2O — CID 140987666

IUPAC2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol
SMILESCC(C)(C)c1cc(Nc2ccncc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H26N2O/c1-18(2,3)15-11-14(21-13-7-9-20-10-8-13)12-16(17(15)22)19(4,5)6/h7-12,22H,1-6H3,(H,20,21)
InChIKeyWVJDBJHYZMJWMQ-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.13
Rot. Bonds2

About 2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol

2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol (PubChem CID 140987666) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol
PubChem CID140987666
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol
SMILESCC(C)(C)c1cc(Nc2ccncc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H26N2O/c1-18(2,3)15-11-14(21-13-7-9-20-10-8-13)12-16(17(15)22)19(4,5)6/h7-12,22H,1-6H3,(H,20,21)
InChIKeyWVJDBJHYZMJWMQ-UHFFFAOYSA-N
XLogP5.13
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol (CID 140987666) is 2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol is CC(C)(C)c1cc(Nc2ccncc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol?
The InChIKey is WVJDBJHYZMJWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-18(2,3)15-11-14(21-13-7-9-20-10-8-13)12-16(17(15)22)19(4,5)6/h7-12,22H,1-6H3,(H,20,21).
What are the key properties of 2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol?
2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol has a molecular weight of 298.43 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol is sourced from PubChem (CID 140987666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).