2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol

C23H40N2O — CID 15474050

IUPAC2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol
SMILESCN(C)[C@@H]1CCCC[C@H]1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H40N2O/c1-22(2,3)17-13-16(21(26)18(14-17)23(4,5)6)15-24-19-11-9-10-12-20(19)25(7)8/h13-14,19-20,24,26H,9-12,15H2,1-8H3/t19-,20-/m1/s1
InChIKeyQGKYIZZZJSWPGZ-WOJBJXKFSA-N
MW360.59 g/mol
LogP4.95
Rot. Bonds4

About 2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol

2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol (PubChem CID 15474050) has the molecular formula C23H40N2O and a molecular weight of 360.59 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol
PubChem CID15474050
Molecular FormulaC23H40N2O
Molecular Weight360.59 g/mol
Exact Mass360.31
IUPAC Name2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol
SMILESCN(C)[C@@H]1CCCC[C@H]1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H40N2O/c1-22(2,3)17-13-16(21(26)18(14-17)23(4,5)6)15-24-19-11-9-10-12-20(19)25(7)8/h13-14,19-20,24,26H,9-12,15H2,1-8H3/t19-,20-/m1/s1
InChIKeyQGKYIZZZJSWPGZ-WOJBJXKFSA-N
XLogP4.95
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 54.95
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 2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol (CID 15474050) is 2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol is CN(C)[C@@H]1CCCC[C@H]1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol?
The InChIKey is QGKYIZZZJSWPGZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H40N2O/c1-22(2,3)17-13-16(21(26)18(14-17)23(4,5)6)15-24-19-11-9-10-12-20(19)25(7)8/h13-14,19-20,24,26H,9-12,15H2,1-8H3/t19-,20-/m1/s1.
What are the key properties of 2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol?
2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol has a molecular weight of 360.59 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol is sourced from PubChem (CID 15474050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).