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

C17H27BrCl2N2O3 — CID 171301219

IUPAC2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCOc1cc(Br)c(O)c([C@@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H25BrN2O3.2ClH/c1-22-13-10-14(17(21)15(18)11-13)16(12-2-8-23-9-3-12)20-6-4-19-5-7-20;;/h10-12,16,19,21H,2-9H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyPYQYOQUCBWIQOM-GGMCWBHBSA-N
MW458.22 g/mol
LogP3.38
Rot. Bonds4

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

2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171301219) has the molecular formula C17H27BrCl2N2O3 and a molecular weight of 458.22 g/mol. Its IUPAC name is 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171301219
Molecular FormulaC17H27BrCl2N2O3
Molecular Weight458.22 g/mol
Exact Mass456.06
IUPAC Name2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCOc1cc(Br)c(O)c([C@@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H25BrN2O3.2ClH/c1-22-13-10-14(17(21)15(18)11-13)16(12-2-8-23-9-3-12)20-6-4-19-5-7-20;;/h10-12,16,19,21H,2-9H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyPYQYOQUCBWIQOM-GGMCWBHBSA-N
XLogP3.38
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.22
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218
2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol
CID 171301210
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290128
4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171275905
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171273678
1-[(R)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171286306
2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171282331
3-bromo-6-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301139
3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298660
1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171274767

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171301219) is 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is COc1cc(Br)c(O)c([C@@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is PYQYOQUCBWIQOM-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H25BrN2O3.2ClH/c1-22-13-10-14(17(21)15(18)11-13)16(12-2-8-23-9-3-12)20-6-4-19-5-7-20;;/h10-12,16,19,21H,2-9H2,1H3;2*1H/t16-;;/m1../s1.
What are the key properties of 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 458.22 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171301219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).