1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride

C19H26ClNO4 — CID 3047372

IUPAC1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride
SMILESCOc1ccc(CCNCC(O)COc2ccccc2)cc1OC.Cl
InChIInChI=1S/C19H25NO4.ClH/c1-22-18-9-8-15(12-19(18)23-2)10-11-20-13-16(21)14-24-17-6-4-3-5-7-17;/h3-9,12,16,20-21H,10-11,13-14H2,1-2H3;1H
InChIKeyYTKCHTIAZIFUSE-UHFFFAOYSA-N
MW367.87 g/mol
LogP2.70
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride (PubChem CID 3047372) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride
PubChem CID3047372
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride
SMILESCOc1ccc(CCNCC(O)COc2ccccc2)cc1OC.Cl
InChIInChI=1S/C19H25NO4.ClH/c1-22-18-9-8-15(12-19(18)23-2)10-11-20-13-16(21)14-24-17-6-4-3-5-7-17;/h3-9,12,16,20-21H,10-11,13-14H2,1-2H3;1H
InChIKeyYTKCHTIAZIFUSE-UHFFFAOYSA-N
XLogP2.70
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride (CID 3047372) is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride is COc1ccc(CCNCC(O)COc2ccccc2)cc1OC.Cl.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride?
The InChIKey is YTKCHTIAZIFUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4.ClH/c1-22-18-9-8-15(12-19(18)23-2)10-11-20-13-16(21)14-24-17-6-4-3-5-7-17;/h3-9,12,16,20-21H,10-11,13-14H2,1-2H3;1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride?
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride has a molecular weight of 367.87 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenoxypropan-2-ol;hydrochloride is sourced from PubChem (CID 3047372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).