3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride

C16H26Cl2N2O3 — CID 171287326

IUPAC3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
SMILESCl.Cl.Oc1cccc([C@@H](C2CCOCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H24N2O3.2ClH/c19-14-3-1-2-13(16(14)20)15(12-4-10-21-11-5-12)18-8-6-17-7-9-18;;/h1-3,12,15,17,19-20H,4-11H2;2*1H/t15-;;/m1../s1
InChIKeyUBQZHKJEFRXOCT-QCUBGVIVSA-N
MW365.30 g/mol
LogP2.31
Rot. Bonds3

About 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride

3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride (PubChem CID 171287326) has the molecular formula C16H26Cl2N2O3 and a molecular weight of 365.30 g/mol. Its IUPAC name is 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
PubChem CID171287326
Molecular FormulaC16H26Cl2N2O3
Molecular Weight365.30 g/mol
Exact Mass364.13
IUPAC Name3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
SMILESCl.Cl.Oc1cccc([C@@H](C2CCOCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H24N2O3.2ClH/c19-14-3-1-2-13(16(14)20)15(12-4-10-21-11-5-12)18-8-6-17-7-9-18;;/h1-3,12,15,17,19-20H,4-11H2;2*1H/t15-;;/m1../s1
InChIKeyUBQZHKJEFRXOCT-QCUBGVIVSA-N
XLogP2.31
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171287317
2-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171294267
2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284023
1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171293298
1-[(S)-naphthalen-1-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171281433
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171274651
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300298
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
CID 171274179

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride?
The IUPAC name of 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride (CID 171287326) is 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride?
The canonical SMILES for 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride is Cl.Cl.Oc1cccc([C@@H](C2CCOCC2)N2CCNCC2)c1O.
What is the InChIKey of 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride?
The InChIKey is UBQZHKJEFRXOCT-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H24N2O3.2ClH/c19-14-3-1-2-13(16(14)20)15(12-4-10-21-11-5-12)18-8-6-17-7-9-18;;/h1-3,12,15,17,19-20H,4-11H2;2*1H/t15-;;/m1../s1.
What are the key properties of 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride?
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 365.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 171287326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).