2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride

C22H26ClNO3S — CID 3042161

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride
SMILESCOc1ccc(CCNCC(O)c2ccc(-c3ccccc3)s2)cc1OC.Cl
InChIInChI=1S/C22H25NO3S.ClH/c1-25-19-9-8-16(14-20(19)26-2)12-13-23-15-18(24)22-11-10-21(27-22)17-6-4-3-5-7-17;/h3-11,14,18,23-24H,12-13,15H2,1-2H3;1H
InChIKeyFSLIIFPBGIIMQA-UHFFFAOYSA-N
MW419.97 g/mol
LogP4.72
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride

2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride (PubChem CID 3042161) has the molecular formula C22H26ClNO3S and a molecular weight of 419.97 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride
PubChem CID3042161
Molecular FormulaC22H26ClNO3S
Molecular Weight419.97 g/mol
Exact Mass419.13
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride
SMILESCOc1ccc(CCNCC(O)c2ccc(-c3ccccc3)s2)cc1OC.Cl
InChIInChI=1S/C22H25NO3S.ClH/c1-25-19-9-8-16(14-20(19)26-2)12-13-23-15-18(24)22-11-10-21(27-22)17-6-4-3-5-7-17;/h3-11,14,18,23-24H,12-13,15H2,1-2H3;1H
InChIKeyFSLIIFPBGIIMQA-UHFFFAOYSA-N
XLogP4.72
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.97
LogP ≤ 54.72
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 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride (CID 3042161) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride is COc1ccc(CCNCC(O)c2ccc(-c3ccccc3)s2)cc1OC.Cl.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride?
The InChIKey is FSLIIFPBGIIMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S.ClH/c1-25-19-9-8-16(14-20(19)26-2)12-13-23-15-18(24)22-11-10-21(27-22)17-6-4-3-5-7-17;/h3-11,14,18,23-24H,12-13,15H2,1-2H3;1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride has a molecular weight of 419.97 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(5-phenylthiophen-2-yl)ethanol;hydrochloride is sourced from PubChem (CID 3042161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).