4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol

C14H19BrN2O — CID 135692380

IUPAC4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol
SMILESC[C@@H]1CCC[C@@H](C)N1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C14H19BrN2O/c1-10-4-3-5-11(2)17(10)16-9-12-8-13(15)6-7-14(12)18/h6-11,18H,3-5H2,1-2H3/b16-9+/t10-,11-/m1/s1
InChIKeyDXIVMPRENOYPJT-OOIWVLDFSA-N
MW311.22 g/mol
LogP3.75
Rot. Bonds2

About 4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol

4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol (PubChem CID 135692380) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol
PubChem CID135692380
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol
SMILESC[C@@H]1CCC[C@@H](C)N1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C14H19BrN2O/c1-10-4-3-5-11(2)17(10)16-9-12-8-13(15)6-7-14(12)18/h6-11,18H,3-5H2,1-2H3/b16-9+/t10-,11-/m1/s1
InChIKeyDXIVMPRENOYPJT-OOIWVLDFSA-N
XLogP3.75
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol (CID 135692380) is 4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol is C[C@@H]1CCC[C@@H](C)N1/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol?
The InChIKey is DXIVMPRENOYPJT-OOIWVLDFSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-4-3-5-11(2)17(10)16-9-12-8-13(15)6-7-14(12)18/h6-11,18H,3-5H2,1-2H3/b16-9+/t10-,11-/m1/s1.
What are the key properties of 4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol?
4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol has a molecular weight of 311.22 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135692380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).