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

C15H26ClNO2 — CID 3044548

IUPAC4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCCN(CCC)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C15H25NO2.ClH/c1-3-5-10-16(9-4-2)11-8-13-6-7-14(17)15(18)12-13;/h6-7,12,17-18H,3-5,8-11H2,1-2H3;1H
InChIKeyYLUQSOLEVPXPIR-UHFFFAOYSA-N
MW287.83 g/mol
LogP3.57
Rot. Bonds8

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

4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 3044548) has the molecular formula C15H26ClNO2 and a molecular weight of 287.83 g/mol. Its IUPAC name is 4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
PubChem CID3044548
Molecular FormulaC15H26ClNO2
Molecular Weight287.83 g/mol
Exact Mass287.17
IUPAC Name4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCCN(CCC)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C15H25NO2.ClH/c1-3-5-10-16(9-4-2)11-8-13-6-7-14(17)15(18)12-13;/h6-7,12,17-18H,3-5,8-11H2,1-2H3;1H
InChIKeyYLUQSOLEVPXPIR-UHFFFAOYSA-N
XLogP3.57
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.83
LogP ≤ 53.57
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(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride (CID 3044548) is 4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride is CCCCN(CCC)CCc1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is YLUQSOLEVPXPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2.ClH/c1-3-5-10-16(9-4-2)11-8-13-6-7-14(17)15(18)12-13;/h6-7,12,17-18H,3-5,8-11H2,1-2H3;1H.
What are the key properties of 4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 287.83 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[butyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 3044548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).