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

C14H21Cl2N3O — CID 63899124

IUPAC2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol
SMILESCN1CCN(C)C(CNCc2cc(Cl)cc(Cl)c2O)C1
InChIInChI=1S/C14H21Cl2N3O/c1-18-3-4-19(2)12(9-18)8-17-7-10-5-11(15)6-13(16)14(10)20/h5-6,12,17,20H,3-4,7-9H2,1-2H3
InChIKeyKBRLJZUHLRFRRW-UHFFFAOYSA-N
MW318.25 g/mol
LogP2.03
Rot. Bonds4

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

2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol (PubChem CID 63899124) has the molecular formula C14H21Cl2N3O and a molecular weight of 318.25 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol
PubChem CID63899124
Molecular FormulaC14H21Cl2N3O
Molecular Weight318.25 g/mol
Exact Mass317.11
IUPAC Name2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol
SMILESCN1CCN(C)C(CNCc2cc(Cl)cc(Cl)c2O)C1
InChIInChI=1S/C14H21Cl2N3O/c1-18-3-4-19(2)12(9-18)8-17-7-10-5-11(15)6-13(16)14(10)20/h5-6,12,17,20H,3-4,7-9H2,1-2H3
InChIKeyKBRLJZUHLRFRRW-UHFFFAOYSA-N
XLogP2.03
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol (CID 63899124) is 2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol is CN1CCN(C)C(CNCc2cc(Cl)cc(Cl)c2O)C1.
What is the InChIKey of 2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol?
The InChIKey is KBRLJZUHLRFRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3O/c1-18-3-4-19(2)12(9-18)8-17-7-10-5-11(15)6-13(16)14(10)20/h5-6,12,17,20H,3-4,7-9H2,1-2H3.
What are the key properties of 2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol?
2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol has a molecular weight of 318.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]phenol is sourced from PubChem (CID 63899124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).