3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol

C13H18BrNO2 — CID 117483454

IUPAC3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol
SMILESCc1cc(O)c(O)c(Br)c1CC1CCCCN1
InChIInChI=1S/C13H18BrNO2/c1-8-6-11(16)13(17)12(14)10(8)7-9-4-2-3-5-15-9/h6,9,15-17H,2-5,7H2,1H3
InChIKeyUAKNIVZEHOCXDE-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.85
Rot. Bonds2

About 3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol

3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol (PubChem CID 117483454) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol
PubChem CID117483454
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol
SMILESCc1cc(O)c(O)c(Br)c1CC1CCCCN1
InChIInChI=1S/C13H18BrNO2/c1-8-6-11(16)13(17)12(14)10(8)7-9-4-2-3-5-15-9/h6,9,15-17H,2-5,7H2,1H3
InChIKeyUAKNIVZEHOCXDE-UHFFFAOYSA-N
XLogP2.85
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.85
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 3-bromo-5-methyl-4-(piperidin-2-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

4-bromo-3,5-dimethyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 84812962
2,3,5-trimethyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 117118250
4-fluoro-5-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320372
2-bromo-5-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 117428488
3-fluoro-2-methoxy-5-methyl-6-(piperidin-2-ylmethyl)phenol
CID 117386337
3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol
CID 117342837
2-[(2-bromo-4,6-dimethylphenyl)methyl]pyrrolidine
CID 84808310
6-fluoro-3-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320369
2-[(2-bromo-3,6-dimethylphenyl)methyl]pyrrolidine
CID 84808311
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
4-fluoro-3-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320371
2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 117471512

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol?
The IUPAC name of 3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol (CID 117483454) is 3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol is Cc1cc(O)c(O)c(Br)c1CC1CCCCN1.
What is the InChIKey of 3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol?
The InChIKey is UAKNIVZEHOCXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8-6-11(16)13(17)12(14)10(8)7-9-4-2-3-5-15-9/h6,9,15-17H,2-5,7H2,1H3.
What are the key properties of 3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol?
3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol has a molecular weight of 300.20 g/mol, XLogP of 2.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 117483454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).