2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride

C22H32ClNO4 — CID 54602378

IUPAC2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
SMILESCCOc1ccc(C(Cc2ccccc2)N(CCO)CCO)cc1OCC.Cl
InChIInChI=1S/C22H31NO4.ClH/c1-3-26-21-11-10-19(17-22(21)27-4-2)20(23(12-14-24)13-15-25)16-18-8-6-5-7-9-18;/h5-11,17,20,24-25H,3-4,12-16H2,1-2H3;1H
InChIKeyZFFNXCHXIGFYFU-UHFFFAOYSA-N
MW409.95 g/mol
LogP3.48
Rot. Bonds12

About 2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride

2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride (PubChem CID 54602378) has the molecular formula C22H32ClNO4 and a molecular weight of 409.95 g/mol. Its IUPAC name is 2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
PubChem CID54602378
Molecular FormulaC22H32ClNO4
Molecular Weight409.95 g/mol
Exact Mass409.20
IUPAC Name2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
SMILESCCOc1ccc(C(Cc2ccccc2)N(CCO)CCO)cc1OCC.Cl
InChIInChI=1S/C22H31NO4.ClH/c1-3-26-21-11-10-19(17-22(21)27-4-2)20(23(12-14-24)13-15-25)16-18-8-6-5-7-9-18;/h5-11,17,20,24-25H,3-4,12-16H2,1-2H3;1H
InChIKeyZFFNXCHXIGFYFU-UHFFFAOYSA-N
XLogP3.48
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.95
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene
CID 63442286
2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid
CID 22048394
(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
(1S,2R)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-3-phenylpropan-2-ol
CID 171270282
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride
CID 171269893
1-(3,4-diethoxyphenyl)-3-[ethyl(2-hydroxyethyl)amino]propan-1-ol
CID 82073673
[(3,4-diethoxyphenyl)-phenylmethyl]azanium
CID 4712217
4-[chloro(phenyl)methyl]-1,2-diethoxybenzene
CID 61080986
1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859110

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The IUPAC name of 2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride (CID 54602378) is 2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride.
What is the SMILES notation for 2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The canonical SMILES for 2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride is CCOc1ccc(C(Cc2ccccc2)N(CCO)CCO)cc1OCC.Cl.
What is the InChIKey of 2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The InChIKey is ZFFNXCHXIGFYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4.ClH/c1-3-26-21-11-10-19(17-22(21)27-4-2)20(23(12-14-24)13-15-25)16-18-8-6-5-7-9-18;/h5-11,17,20,24-25H,3-4,12-16H2,1-2H3;1H.
What are the key properties of 2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride has a molecular weight of 409.95 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride is sourced from PubChem (CID 54602378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).