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

C12H15Cl2N3O — CID 4854211

IUPAC2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol
SMILESCN1CCN(N=Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C12H15Cl2N3O/c1-16-2-4-17(5-3-16)15-8-9-6-10(13)7-11(14)12(9)18/h6-8,18H,2-5H2,1H3
InChIKeyZJLDYLJUCWQNGD-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.28
Rot. Bonds2

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

2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol (PubChem CID 4854211) has the molecular formula C12H15Cl2N3O and a molecular weight of 288.18 g/mol. Its IUPAC name is 2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol
PubChem CID4854211
Molecular FormulaC12H15Cl2N3O
Molecular Weight288.18 g/mol
Exact Mass287.06
IUPAC Name2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol
SMILESCN1CCN(N=Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C12H15Cl2N3O/c1-16-2-4-17(5-3-16)15-8-9-6-10(13)7-11(14)12(9)18/h6-8,18H,2-5H2,1H3
InChIKeyZJLDYLJUCWQNGD-UHFFFAOYSA-N
XLogP2.28
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol (CID 4854211) is 2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol is CN1CCN(N=Cc2cc(Cl)cc(Cl)c2O)CC1.
What is the InChIKey of 2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol?
The InChIKey is ZJLDYLJUCWQNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O/c1-16-2-4-17(5-3-16)15-8-9-6-10(13)7-11(14)12(9)18/h6-8,18H,2-5H2,1H3.
What are the key properties of 2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol?
2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol has a molecular weight of 288.18 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol is sourced from PubChem (CID 4854211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).