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

C19H26ClNO2 — CID 3048687

IUPAC4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCN(CCc1ccccc1)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C19H25NO2.ClH/c1-2-12-20(13-10-16-6-4-3-5-7-16)14-11-17-8-9-18(21)19(22)15-17;/h3-9,15,21-22H,2,10-14H2,1H3;1H
InChIKeyWOMKPQNZQZAFHW-UHFFFAOYSA-N
MW335.88 g/mol
LogP4.02
Rot. Bonds8

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

4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 3048687) has the molecular formula C19H26ClNO2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
PubChem CID3048687
Molecular FormulaC19H26ClNO2
Molecular Weight335.88 g/mol
Exact Mass335.17
IUPAC Name4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCN(CCc1ccccc1)CCc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C19H25NO2.ClH/c1-2-12-20(13-10-16-6-4-3-5-7-16)14-11-17-8-9-18(21)19(22)15-17;/h3-9,15,21-22H,2,10-14H2,1H3;1H
InChIKeyWOMKPQNZQZAFHW-UHFFFAOYSA-N
XLogP4.02
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 54.02
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-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride (CID 3048687) is 4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride is CCCN(CCc1ccccc1)CCc1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is WOMKPQNZQZAFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2.ClH/c1-2-12-20(13-10-16-6-4-3-5-7-16)14-11-17-8-9-18(21)19(22)15-17;/h3-9,15,21-22H,2,10-14H2,1H3;1H.
What are the key properties of 4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride?
4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 335.88 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-phenylethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 3048687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).