2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol

C14H21N3O — CID 135519175

IUPAC2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
SMILESCc1cc(/C=N/N2CCN(C)CC2)cc(C)c1O
InChIInChI=1S/C14H21N3O/c1-11-8-13(9-12(2)14(11)18)10-15-17-6-4-16(3)5-7-17/h8-10,18H,4-7H2,1-3H3/b15-10+
InChIKeyUMMLKEDTOOVMOC-XNTDXEJSSA-N
MW247.34 g/mol
LogP1.59
Rot. Bonds2

About 2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol

2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol (PubChem CID 135519175) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
PubChem CID135519175
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
SMILESCc1cc(/C=N/N2CCN(C)CC2)cc(C)c1O
InChIInChI=1S/C14H21N3O/c1-11-8-13(9-12(2)14(11)18)10-15-17-6-4-16(3)5-7-17/h8-10,18H,4-7H2,1-3H3/b15-10+
InChIKeyUMMLKEDTOOVMOC-XNTDXEJSSA-N
XLogP1.59
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol?
The IUPAC name of 2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol (CID 135519175) is 2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol?
The canonical SMILES for 2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol is Cc1cc(/C=N/N2CCN(C)CC2)cc(C)c1O.
What is the InChIKey of 2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol?
The InChIKey is UMMLKEDTOOVMOC-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-8-13(9-12(2)14(11)18)10-15-17-6-4-16(3)5-7-17/h8-10,18H,4-7H2,1-3H3/b15-10+.
What are the key properties of 2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol?
2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol has a molecular weight of 247.34 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135519175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).