2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol

C20H28N2O — CID 12018254

IUPAC2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol
SMILESCC(C)(C)c1cc(CNc2cccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H28N2O/c1-19(2,3)16-10-14(11-17(18(16)23)20(4,5)6)12-22-15-8-7-9-21-13-15/h7-11,13,22-23H,12H2,1-6H3
InChIKeyOUIGURDLQOPRFD-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.99
Rot. Bonds3

About 2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol

2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol (PubChem CID 12018254) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol
PubChem CID12018254
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol
SMILESCC(C)(C)c1cc(CNc2cccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H28N2O/c1-19(2,3)16-10-14(11-17(18(16)23)20(4,5)6)12-22-15-8-7-9-21-13-15/h7-11,13,22-23H,12H2,1-6H3
InChIKeyOUIGURDLQOPRFD-UHFFFAOYSA-N
XLogP4.99
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol (CID 12018254) is 2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol is CC(C)(C)c1cc(CNc2cccnc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol?
The InChIKey is OUIGURDLQOPRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-19(2,3)16-10-14(11-17(18(16)23)20(4,5)6)12-22-15-8-7-9-21-13-15/h7-11,13,22-23H,12H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol?
2,6-ditert-butyl-4-[(pyridin-3-ylamino)methyl]phenol has a molecular weight of 312.46 g/mol, XLogP of 4.99, 3 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-3-ylamino)methyl]phenol is sourced from PubChem (CID 12018254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).