4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

C16H22BrClN2O2 — CID 171297739

IUPAC4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1c(Cl)cc(Br)cc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22BrClN2O2/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/t15-/m0/s1
InChIKeyGNHQAYYLARFNIX-HNNXBMFYSA-N
MW389.72 g/mol
LogP3.18
Rot. Bonds3

About 4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171297739) has the molecular formula C16H22BrClN2O2 and a molecular weight of 389.72 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171297739
Molecular FormulaC16H22BrClN2O2
Molecular Weight389.72 g/mol
Exact Mass388.06
IUPAC Name4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1c(Cl)cc(Br)cc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22BrClN2O2/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/t15-/m0/s1
InChIKeyGNHQAYYLARFNIX-HNNXBMFYSA-N
XLogP3.18
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 53.18
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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Related Compounds

4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300211
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
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
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
2,4-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171284821
4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300202

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171297739) is 4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is Oc1c(Cl)cc(Br)cc1[C@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is GNHQAYYLARFNIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22BrClN2O2/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/t15-/m0/s1.
What are the key properties of 4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol has a molecular weight of 389.72 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171297739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).