4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol

C12H17N3O2 — CID 135684994

IUPAC4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
SMILESCN1CCN(/N=C/c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)13-9-10-2-3-11(16)12(17)8-10/h2-3,8-9,16-17H,4-7H2,1H3/b13-9+
InChIKeyLKHYSCOVCGKZAZ-UKTHLTGXSA-N
MW235.29 g/mol
LogP0.68
Rot. Bonds2

About 4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol

4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol (PubChem CID 135684994) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
PubChem CID135684994
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
SMILESCN1CCN(/N=C/c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)13-9-10-2-3-11(16)12(17)8-10/h2-3,8-9,16-17H,4-7H2,1H3/b13-9+
InChIKeyLKHYSCOVCGKZAZ-UKTHLTGXSA-N
XLogP0.68
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-hydroxy-4-[[2-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one
CID 135421639
4-{[4-(4-Methyl-benzyl)-piperazin-1-ylimino]-methyl}-benzene-1,2-diol
CID 135544886
(4Z)-4-[[(2,6-dimethylpiperidino)amino]methylene]-2-hydroxy-cyclohexa-2,5-dien-1-one
CID 135679010
1,2-Benzenediol,4-[(1-piperidinylimino)methyl]-
CID 135691225
2-methoxy-5-[(E)-(morpholin-4-ylimino)methyl]phenol
CID 6903171
3-[(E)-(piperidin-1-ylimino)methyl]benzene-1,2-diol
CID 135517573
Benzaldehyde, 3,4-dihydroxy, O-methyloxime
CID 135443391
5-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2-methoxyphenol
CID 9675390
4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]phenol
CID 135548604
(4E)-2,3-dihydroxy-4-[(piperidin-1-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135716008
Hydrazinium, 1,1,1-trimethyl-2-vanillylidene-, iodide
CID 135534535
4-(N-Methylformimidoyl)pyrocatechol
CID 201278

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol (CID 135684994) is 4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol is CN1CCN(/N=C/c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is LKHYSCOVCGKZAZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)13-9-10-2-3-11(16)12(17)8-10/h2-3,8-9,16-17H,4-7H2,1H3/b13-9+.
What are the key properties of 4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 235.29 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135684994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).