4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid

C12H18BrN2O5P — CID 135401305

IUPAC4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid
SMILESO=P(O)(O)O.Oc1ccc(Br)cc1/C=N/N1CCCCC1
InChIInChI=1S/C12H15BrN2O.H3O4P/c13-11-4-5-12(16)10(8-11)9-14-15-6-2-1-3-7-15;1-5(2,3)4/h4-5,8-9,16H,1-3,6-7H2;(H3,1,2,3,4)/b14-9+;
InChIKeyXLFUBOKRKLGTMU-KYIGKLDSSA-N
MW381.16 g/mol
LogP2.05
Rot. Bonds2

About 4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid

4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid (PubChem CID 135401305) has the molecular formula C12H18BrN2O5P and a molecular weight of 381.16 g/mol. Its IUPAC name is 4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid.

Molecular Properties

Compound Name4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid
PubChem CID135401305
Molecular FormulaC12H18BrN2O5P
Molecular Weight381.16 g/mol
Exact Mass380.01
IUPAC Name4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid
SMILESO=P(O)(O)O.Oc1ccc(Br)cc1/C=N/N1CCCCC1
InChIInChI=1S/C12H15BrN2O.H3O4P/c13-11-4-5-12(16)10(8-11)9-14-15-6-2-1-3-7-15;1-5(2,3)4/h4-5,8-9,16H,1-3,6-7H2;(H3,1,2,3,4)/b14-9+;
InChIKeyXLFUBOKRKLGTMU-KYIGKLDSSA-N
XLogP2.05
TPSA113.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.16
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{[(4-Benzyl-1-piperazinyl)imino]methyl}-4-bromophenol
CID 135501777
2,4-dibromo-6-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]phenol
CID 135521598
4-Bromo-2-({[2-(1-cyclohexen-1-yl)ethyl]imino}methyl)phenol
CID 4027763
2,4-Dibromo-6-[[(2,6-dimethyl-1-piperidinyl)amino]methylidene]-1-cyclohexa-2,4-dienone
CID 4021787
4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol
CID 135401306
2-{[(4-Benzylpiperazin-1-yl)imino]methyl}-4-bromophenol
CID 1351357
4-Bromo-2-[(4-methylpiperazin-1-yl)iminomethyl]phenol
CID 1532151
4-Bromo-2-(piperidin-1-yliminomethyl)phenol
CID 2391510
(E)-1-(5-bromo-2-methoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine;phosphoric acid
CID 16239093
4-bromo-2-[(E)-[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
CID 135509630
4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
CID 135676159
4-Bromo-2-(piperidin-1-yliminomethyl)phenol;phosphoric acid
CID 136093979

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid?
The IUPAC name of 4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid (CID 135401305) is 4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid.
What is the SMILES notation for 4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid?
The canonical SMILES for 4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid is O=P(O)(O)O.Oc1ccc(Br)cc1/C=N/N1CCCCC1.
What is the InChIKey of 4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid?
The InChIKey is XLFUBOKRKLGTMU-KYIGKLDSSA-N. The full InChI is InChI=1S/C12H15BrN2O.H3O4P/c13-11-4-5-12(16)10(8-11)9-14-15-6-2-1-3-7-15;1-5(2,3)4/h4-5,8-9,16H,1-3,6-7H2;(H3,1,2,3,4)/b14-9+;.
What are the key properties of 4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid?
4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid has a molecular weight of 381.16 g/mol, XLogP of 2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-piperidin-1-yliminomethyl]phenol;phosphoric acid is sourced from PubChem (CID 135401305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).