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

C14H24ClNO2 — CID 90672367

IUPAC4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCCN(CC)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C14H23NO2.ClH/c1-3-5-9-15(4-2)10-8-12-6-7-13(16)14(17)11-12;/h6-7,11,16-17H,3-5,8-10H2,1-2H3;1H
InChIKeyJDHYNLAAZVFEGS-UHFFFAOYSA-N
MW273.80 g/mol
LogP3.18
Rot. Bonds7

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

4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 90672367) has the molecular formula C14H24ClNO2 and a molecular weight of 273.80 g/mol. Its IUPAC name is 4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride
PubChem CID90672367
Molecular FormulaC14H24ClNO2
Molecular Weight273.80 g/mol
Exact Mass273.15
IUPAC Name4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCCN(CC)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C14H23NO2.ClH/c1-3-5-9-15(4-2)10-8-12-6-7-13(16)14(17)11-12;/h6-7,11,16-17H,3-5,8-10H2,1-2H3;1H
InChIKeyJDHYNLAAZVFEGS-UHFFFAOYSA-N
XLogP3.18
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 53.18
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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Related Compounds

4-[2-[ethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672365
4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672369
3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol
CID 122596940
4-[2-(dimethylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71442477
azane;4-propylbenzene-1,2-diol;hydrobromide
CID 18923739
4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol
CID 67943472
2-(aminomethyl)-4-[2-(diethylamino)ethyl]phenol
CID 105479658
5-[2-[butyl(ethyl)amino]ethyl]-2-ethoxyaniline
CID 82256179
5-[2-[ethyl(2-phenylethyl)amino]ethyl]-2-fluorophenol;hydrobromide
CID 14901824
4-butylbenzene-1,2-diol;phenol
CID 170169190
5-[2-(dipropylamino)ethyl]-2-fluorophenol;hydrobromide
CID 14901828
N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide
CID 113199070

Frequently Asked Questions

What is the IUPAC name of 4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride (CID 90672367) is 4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride is CCCCN(CC)CCc1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is JDHYNLAAZVFEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2.ClH/c1-3-5-9-15(4-2)10-8-12-6-7-13(16)14(17)11-12;/h6-7,11,16-17H,3-5,8-10H2,1-2H3;1H.
What are the key properties of 4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 273.80 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 90672367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).