5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol

C12H16BrNO2 — CID 84813511

IUPAC5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol
SMILESOc1cc(Br)cc(CC2CCCNC2)c1O
InChIInChI=1S/C12H16BrNO2/c13-10-5-9(12(16)11(15)6-10)4-8-2-1-3-14-7-8/h5-6,8,14-16H,1-4,7H2
InChIKeyQWFSJPUTBVCZJT-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.40
Rot. Bonds2

About 5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol

5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol (PubChem CID 84813511) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol
PubChem CID84813511
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol
SMILESOc1cc(Br)cc(CC2CCCNC2)c1O
InChIInChI=1S/C12H16BrNO2/c13-10-5-9(12(16)11(15)6-10)4-8-2-1-3-14-7-8/h5-6,8,14-16H,1-4,7H2
InChIKeyQWFSJPUTBVCZJT-UHFFFAOYSA-N
XLogP2.40
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol 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

5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol
CID 84809503
2,4-difluoro-6-(piperidin-3-ylmethyl)phenol
CID 84791352
2-bromo-5-methyl-4-(piperidin-3-ylmethyl)phenol
CID 84812910
3-[(5-bromo-3-ethyl-2-methoxyphenyl)methyl]piperidine
CID 117497365
2,3,6-trimethyl-4-(piperidin-3-ylmethyl)phenol
CID 117117997
2-bromo-4-fluoro-3-(piperidin-3-ylmethyl)phenol
CID 84814288
2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol
CID 117388704
3-bromo-5-(piperidin-3-ylmethyl)pyridine
CID 104811408
3-[(2-bromo-3,4-difluorophenyl)methyl]piperidine
CID 84814784
4-chloro-2-(piperidin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117474188
2-chloro-4-methyl-5-(piperidin-3-ylmethyl)phenol
CID 84800060
4-(fluoromethyl)-2-(piperidin-3-ylmethyl)phenol
CID 84688586

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol?
The IUPAC name of 5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol (CID 84813511) is 5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol is Oc1cc(Br)cc(CC2CCCNC2)c1O.
What is the InChIKey of 5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol?
The InChIKey is QWFSJPUTBVCZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-10-5-9(12(16)11(15)6-10)4-8-2-1-3-14-7-8/h5-6,8,14-16H,1-4,7H2.
What are the key properties of 5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol?
5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol has a molecular weight of 286.17 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 84813511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).