3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol

C9H12BrNO2 — CID 117367015

IUPAC3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNCCc1ccc(Br)c(O)c1O
InChIInChI=1S/C9H12BrNO2/c1-11-5-4-6-2-3-7(10)9(13)8(6)12/h2-3,11-13H,4-5H2,1H3
InChIKeyPNBIFICQAWCQMH-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.62
Rot. Bonds3

About 3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol

3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol (PubChem CID 117367015) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol
PubChem CID117367015
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNCCc1ccc(Br)c(O)c1O
InChIInChI=1S/C9H12BrNO2/c1-11-5-4-6-2-3-7(10)9(13)8(6)12/h2-3,11-13H,4-5H2,1H3
InChIKeyPNBIFICQAWCQMH-UHFFFAOYSA-N
XLogP1.62
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.62
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'}

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Related Compounds

2-(2-bromophenyl)-N-methylethanamine
CID 11964124
3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol
CID 84698362
3-bromo-6-methyl-2-[2-(methylamino)ethyl]phenol
CID 84802437
2-methoxy-3-methyl-6-[2-(methylamino)ethyl]phenol
CID 84666297
2-bromo-4-fluoro-6-[2-(methylamino)ethyl]phenol
CID 83900216
3-fluoro-2-methoxy-6-[2-(methylamino)ethyl]phenol
CID 84668839
2-(methoxymethyl)-6-[2-(methylamino)ethyl]phenol
CID 83879381
4-bromo-2-[2-(methylamino)ethyl]-5-propan-2-ylphenol
CID 84713316
N'-[2-(2-bromophenyl)ethyl]-N-methylmethanediamine
CID 115227263
3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol
CID 117398380
3-[3-(methylamino)propyl]benzene-1,2-diol
CID 84732350
2-bromo-3-methyl-6-(methylaminomethyl)phenol
CID 84693267

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol (CID 117367015) is 3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol is CNCCc1ccc(Br)c(O)c1O.
What is the InChIKey of 3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol?
The InChIKey is PNBIFICQAWCQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-11-5-4-6-2-3-7(10)9(13)8(6)12/h2-3,11-13H,4-5H2,1H3.
What are the key properties of 3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol?
3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol has a molecular weight of 246.10 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 117367015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).