4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride

C13H22ClNO2 — CID 3044546

IUPAC4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCCN(C)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-3-4-8-14(2)9-7-11-5-6-12(15)13(16)10-11;/h5-6,10,15-16H,3-4,7-9H2,1-2H3;1H
InChIKeyZCGHZKGBBBQURN-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.79
Rot. Bonds6

About 4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride

4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 3044546) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is 4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride
PubChem CID3044546
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCCN(C)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-3-4-8-14(2)9-7-11-5-6-12(15)13(16)10-11;/h5-6,10,15-16H,3-4,7-9H2,1-2H3;1H
InChIKeyZCGHZKGBBBQURN-UHFFFAOYSA-N
XLogP2.79
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.79
H-Bond Donors ≤ 52
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-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride (CID 3044546) is 4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride is CCCCN(C)CCc1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is ZCGHZKGBBBQURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.ClH/c1-3-4-8-14(2)9-7-11-5-6-12(15)13(16)10-11;/h5-6,10,15-16H,3-4,7-9H2,1-2H3;1H.
What are the key properties of 4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[butyl(methyl)amino]ethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 3044546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).