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

C17H25BrN2O3 — CID 171301218

IUPAC2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESCOc1cc(Br)c(O)c([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C17H25BrN2O3/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/t16-/m1/s1
InChIKeyBPHDLLZBMLXXPV-MRXNPFEDSA-N
MW385.30 g/mol
LogP2.54
Rot. Bonds4

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

2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171301218) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171301218
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Name2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESCOc1cc(Br)c(O)c([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C17H25BrN2O3/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/t16-/m1/s1
InChIKeyBPHDLLZBMLXXPV-MRXNPFEDSA-N
XLogP2.54
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.54
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;dihydrochloride
CID 171301219
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
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171275905
2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171282331
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
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171278919
2-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171294267

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171301218) is 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol is COc1cc(Br)c(O)c([C@@H](C2CCOCC2)N2CCNCC2)c1.
What is the InChIKey of 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is BPHDLLZBMLXXPV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25BrN2O3/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/t16-/m1/s1.
What are the key properties of 2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol has a molecular weight of 385.30 g/mol, XLogP of 2.54, 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 is sourced from PubChem (CID 171301218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).