2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride

C13H19BrClN3O2 — CID 135676125

IUPAC2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride
SMILESCOc1cc(/C=N/N2CCN(C)CC2)cc(Br)c1O.Cl
InChIInChI=1S/C13H18BrN3O2.ClH/c1-16-3-5-17(6-4-16)15-9-10-7-11(14)13(18)12(8-10)19-2;/h7-9,18H,3-6H2,1-2H3;1H/b15-9+;
InChIKeyZLCSHPMEWMVQBW-NSPIFIKESA-N
MW364.67 g/mol
LogP2.17
Rot. Bonds3

About 2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride

2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride (PubChem CID 135676125) has the molecular formula C13H19BrClN3O2 and a molecular weight of 364.67 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride
PubChem CID135676125
Molecular FormulaC13H19BrClN3O2
Molecular Weight364.67 g/mol
Exact Mass363.03
IUPAC Name2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride
SMILESCOc1cc(/C=N/N2CCN(C)CC2)cc(Br)c1O.Cl
InChIInChI=1S/C13H18BrN3O2.ClH/c1-16-3-5-17(6-4-16)15-9-10-7-11(14)13(18)12(8-10)19-2;/h7-9,18H,3-6H2,1-2H3;1H/b15-9+;
InChIKeyZLCSHPMEWMVQBW-NSPIFIKESA-N
XLogP2.17
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-methoxy-4-(piperidin-1-yliminomethyl)phenol
CID 2345813
2-bromo-6-methoxy-4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenol
CID 135576721
2-bromo-4-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
CID 135676753
4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol
CID 135895133
1-(3,4-dimethoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 869996
2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
CID 135852429
(Z)-1-(2,4-dimethoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 5413886
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol
CID 136720853
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
1-(2-methoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 23763054
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 2789867

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride?
The IUPAC name of 2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride (CID 135676125) is 2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride.
What is the SMILES notation for 2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride?
The canonical SMILES for 2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride is COc1cc(/C=N/N2CCN(C)CC2)cc(Br)c1O.Cl.
What is the InChIKey of 2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride?
The InChIKey is ZLCSHPMEWMVQBW-NSPIFIKESA-N. The full InChI is InChI=1S/C13H18BrN3O2.ClH/c1-16-3-5-17(6-4-16)15-9-10-7-11(14)13(18)12(8-10)19-2;/h7-9,18H,3-6H2,1-2H3;1H/b15-9+;.
What are the key properties of 2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride?
2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride has a molecular weight of 364.67 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride is sourced from PubChem (CID 135676125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).