4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane

C22H34N2O — CID 159591465

IUPAC4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane
SMILESC.Cc1ccc(-c2cc(C(C)(C)C)cc(CNC(C)(C)C)c2O)cn1
InChIInChI=1S/C21H30N2O.CH4/c1-14-8-9-15(12-22-14)18-11-17(20(2,3)4)10-16(19(18)24)13-23-21(5,6)7;/h8-12,23-24H,13H2,1-7H3;1H4
InChIKeyMKHITKFFUHSWLG-UHFFFAOYSA-N
MW342.53 g/mol
LogP5.58
Rot. Bonds3

About 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane

4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane (PubChem CID 159591465) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane.

Molecular Properties

Compound Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane
PubChem CID159591465
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane
SMILESC.Cc1ccc(-c2cc(C(C)(C)C)cc(CNC(C)(C)C)c2O)cn1
InChIInChI=1S/C21H30N2O.CH4/c1-14-8-9-15(12-22-14)18-11-17(20(2,3)4)10-16(19(18)24)13-23-21(5,6)7;/h8-12,23-24H,13H2,1-7H3;1H4
InChIKeyMKHITKFFUHSWLG-UHFFFAOYSA-N
XLogP5.58
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane?
The IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane (CID 159591465) is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane.
What is the SMILES notation for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane?
The canonical SMILES for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane is C.Cc1ccc(-c2cc(C(C)(C)C)cc(CNC(C)(C)C)c2O)cn1.
What is the InChIKey of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane?
The InChIKey is MKHITKFFUHSWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O.CH4/c1-14-8-9-15(12-22-14)18-11-17(20(2,3)4)10-16(19(18)24)13-23-21(5,6)7;/h8-12,23-24H,13H2,1-7H3;1H4.
What are the key properties of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane?
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane has a molecular weight of 342.53 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane is sourced from PubChem (CID 159591465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).