2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol

C13H18Cl2N2O — CID 783303

IUPAC2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol
SMILESCCN1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C13H18Cl2N2O/c1-2-16-3-5-17(6-4-16)9-10-7-11(14)8-12(15)13(10)18/h7-8,18H,2-6,9H2,1H3
InChIKeyOGHSBGOGUFBBPZ-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.84
Rot. Bonds3

About 2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol

2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol (PubChem CID 783303) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is 2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol
PubChem CID783303
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol
SMILESCCN1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C13H18Cl2N2O/c1-2-16-3-5-17(6-4-16)9-10-7-11(14)8-12(15)13(10)18/h7-8,18H,2-6,9H2,1H3
InChIKeyOGHSBGOGUFBBPZ-UHFFFAOYSA-N
XLogP2.84
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol (CID 783303) is 2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol is CCN1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1.
What is the InChIKey of 2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol?
The InChIKey is OGHSBGOGUFBBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O/c1-2-16-3-5-17(6-4-16)9-10-7-11(14)8-12(15)13(10)18/h7-8,18H,2-6,9H2,1H3.
What are the key properties of 2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol?
2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol has a molecular weight of 289.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(4-ethylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 783303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).