4-[2-(methylamino)ethyl]benzene-1,2-diol

C9H13NO2 — CID 4382

IUPAC4-[2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNCCc1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3
InChIKeyNGKZFDYBISXGGS-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.86
Rot. Bonds3

About 4-[2-(methylamino)ethyl]benzene-1,2-diol

4-[2-(methylamino)ethyl]benzene-1,2-diol (PubChem CID 4382) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-[2-(methylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(methylamino)ethyl]benzene-1,2-diol
PubChem CID4382
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-[2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNCCc1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3
InChIKeyNGKZFDYBISXGGS-UHFFFAOYSA-N
XLogP0.86
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-(methylamino)ethyl]benzene-1,2-diol (CID 4382) is 4-[2-(methylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(methylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(methylamino)ethyl]benzene-1,2-diol is CNCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-(methylamino)ethyl]benzene-1,2-diol?
The InChIKey is NGKZFDYBISXGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3.
What are the key properties of 4-[2-(methylamino)ethyl]benzene-1,2-diol?
4-[2-(methylamino)ethyl]benzene-1,2-diol has a molecular weight of 167.21 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 4382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).