4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol

C20H31N3O — CID 136504110

IUPAC4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol
SMILESCc1cc(-c2cc(C(C)(C)C)cc(CNC(C)(C)C)c2O)n(C)n1
InChIInChI=1S/C20H31N3O/c1-13-9-17(23(8)22-13)16-11-15(19(2,3)4)10-14(18(16)24)12-21-20(5,6)7/h9-11,21,24H,12H2,1-8H3
InChIKeyGOCACMNKAYMVSA-UHFFFAOYSA-N
MW329.49 g/mol
LogP4.29
Rot. Bonds3

About 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol

4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol (PubChem CID 136504110) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol
PubChem CID136504110
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol
SMILESCc1cc(-c2cc(C(C)(C)C)cc(CNC(C)(C)C)c2O)n(C)n1
InChIInChI=1S/C20H31N3O/c1-13-9-17(23(8)22-13)16-11-15(19(2,3)4)10-14(18(16)24)12-21-20(5,6)7/h9-11,21,24H,12H2,1-8H3
InChIKeyGOCACMNKAYMVSA-UHFFFAOYSA-N
XLogP4.29
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-dimethylpyrazol-3-yl)phenol?
The IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol (CID 136504110) is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol.
What is the SMILES notation for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol?
The canonical SMILES for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol is Cc1cc(-c2cc(C(C)(C)C)cc(CNC(C)(C)C)c2O)n(C)n1.
What is the InChIKey of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol?
The InChIKey is GOCACMNKAYMVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-13-9-17(23(8)22-13)16-11-15(19(2,3)4)10-14(18(16)24)12-21-20(5,6)7/h9-11,21,24H,12H2,1-8H3.
What are the key properties of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol?
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol has a molecular weight of 329.49 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol is sourced from PubChem (CID 136504110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).