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

C17H27BrCl2N2O3 — CID 171298660

IUPAC3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCOc1ccc(Br)c([C@H](C2CCOCC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C17H25BrN2O3.2ClH/c1-22-14-3-2-13(18)15(17(14)21)16(12-4-10-23-11-5-12)20-8-6-19-7-9-20;;/h2-3,12,16,19,21H,4-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyAUMVTOJDBWWLKM-SQKCAUCHSA-N
MW458.22 g/mol
LogP3.38
Rot. Bonds4

About 3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171298660) has the molecular formula C17H27BrCl2N2O3 and a molecular weight of 458.22 g/mol. Its IUPAC name is 3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171298660
Molecular FormulaC17H27BrCl2N2O3
Molecular Weight458.22 g/mol
Exact Mass456.06
IUPAC Name3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCOc1ccc(Br)c([C@H](C2CCOCC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C17H25BrN2O3.2ClH/c1-22-14-3-2-13(18)15(17(14)21)16(12-4-10-23-11-5-12)20-8-6-19-7-9-20;;/h2-3,12,16,19,21H,4-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyAUMVTOJDBWWLKM-SQKCAUCHSA-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'}

Analyze 3-bromo-6-methoxy-2-[(S)-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

3-bromo-6-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301139
3-hydroxy-4-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171301619
6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171298619
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
2-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171294267
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218
3,6-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171300252
3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171278919
1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290128
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257580
1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171280770
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171298660) is 3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is COc1ccc(Br)c([C@H](C2CCOCC2)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is AUMVTOJDBWWLKM-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H25BrN2O3.2ClH/c1-22-14-3-2-13(18)15(17(14)21)16(12-4-10-23-11-5-12)20-8-6-19-7-9-20;;/h2-3,12,16,19,21H,4-11H2,1H3;2*1H/t16-;;/m0../s1.
What are the key properties of 3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
3-bromo-6-methoxy-2-[(S)-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 3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171298660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).