2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

C16H24Br2Cl2N2O2 — CID 171284788

IUPAC2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)cc(Br)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22Br2N2O2.2ClH/c17-12-9-13(16(21)14(18)10-12)15(11-1-7-22-8-2-11)20-5-3-19-4-6-20;;/h9-11,15,19,21H,1-8H2;2*1H/t15-;;/m1../s1
InChIKeyFCWBIKRYXOAXFK-QCUBGVIVSA-N
MW507.09 g/mol
LogP4.13
Rot. Bonds3

About 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171284788) has the molecular formula C16H24Br2Cl2N2O2 and a molecular weight of 507.09 g/mol. Its IUPAC name is 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171284788
Molecular FormulaC16H24Br2Cl2N2O2
Molecular Weight507.09 g/mol
Exact Mass503.96
IUPAC Name2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)cc(Br)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22Br2N2O2.2ClH/c17-12-9-13(16(21)14(18)10-12)15(11-1-7-22-8-2-11)20-5-3-19-4-6-20;;/h9-11,15,19,21H,1-8H2;2*1H/t15-;;/m1../s1
InChIKeyFCWBIKRYXOAXFK-QCUBGVIVSA-N
XLogP4.13
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.09
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297739
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171286163
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171282331
3-bromo-5-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301329
3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171298849
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300211

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171284788) is 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is Cl.Cl.Oc1c(Br)cc(Br)cc1[C@@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is FCWBIKRYXOAXFK-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H22Br2N2O2.2ClH/c17-12-9-13(16(21)14(18)10-12)15(11-1-7-22-8-2-11)20-5-3-19-4-6-20;;/h9-11,15,19,21H,1-8H2;2*1H/t15-;;/m1../s1.
What are the key properties of 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 507.09 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171284788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).