4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol

C14H20N2O2 — CID 135692375

IUPAC4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol
SMILESC[C@@H]1CCC[C@H](C)N1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C14H20N2O2/c1-10-4-3-5-11(2)16(10)15-9-12-6-7-13(17)8-14(12)18/h6-11,17-18H,3-5H2,1-2H3/b15-9+/t10-,11+
InChIKeyFLHCRWCZGYKSRK-NVDORQAPSA-N
MW248.33 g/mol
LogP2.69
Rot. Bonds2

About 4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol

4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135692375) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol
PubChem CID135692375
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol
SMILESC[C@@H]1CCC[C@H](C)N1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C14H20N2O2/c1-10-4-3-5-11(2)16(10)15-9-12-6-7-13(17)8-14(12)18/h6-11,17-18H,3-5H2,1-2H3/b15-9+/t10-,11+
InChIKeyFLHCRWCZGYKSRK-NVDORQAPSA-N
XLogP2.69
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol (CID 135692375) is 4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol is C[C@@H]1CCC[C@H](C)N1/N=C/c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is FLHCRWCZGYKSRK-NVDORQAPSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-4-3-5-11(2)16(10)15-9-12-6-7-13(17)8-14(12)18/h6-11,17-18H,3-5H2,1-2H3/b15-9+/t10-,11+.
What are the key properties of 4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol?
4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 248.33 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135692375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).