2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol

C18H27N3O — CID 56702736

IUPAC2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol
SMILESCc1c(CN(C)Cc2cccc(C(C)(C)C)c2O)cnn1C
InChIInChI=1S/C18H27N3O/c1-13-15(10-19-21(13)6)12-20(5)11-14-8-7-9-16(17(14)22)18(2,3)4/h7-10,22H,11-12H2,1-6H3
InChIKeyAUFMCWBWSNXRES-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.36
Rot. Bonds4

About 2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol

2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol (PubChem CID 56702736) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol
PubChem CID56702736
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol
SMILESCc1c(CN(C)Cc2cccc(C(C)(C)C)c2O)cnn1C
InChIInChI=1S/C18H27N3O/c1-13-15(10-19-21(13)6)12-20(5)11-14-8-7-9-16(17(14)22)18(2,3)4/h7-10,22H,11-12H2,1-6H3
InChIKeyAUFMCWBWSNXRES-UHFFFAOYSA-N
XLogP3.36
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
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 2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol?
The IUPAC name of 2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol (CID 56702736) is 2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol is Cc1c(CN(C)Cc2cccc(C(C)(C)C)c2O)cnn1C.
What is the InChIKey of 2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol?
The InChIKey is AUFMCWBWSNXRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-13-15(10-19-21(13)6)12-20(5)11-14-8-7-9-16(17(14)22)18(2,3)4/h7-10,22H,11-12H2,1-6H3.
What are the key properties of 2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol?
2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol has a molecular weight of 301.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenol is sourced from PubChem (CID 56702736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).