3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol

C21H22ClNO2S — CID 110176233

IUPAC3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol
SMILESOC(CNCCC(O)(c1ccccc1)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO2S/c22-18-10-8-16(9-11-18)19(24)15-23-13-12-21(25,20-7-4-14-26-20)17-5-2-1-3-6-17/h1-11,14,19,23-25H,12-13,15H2
InChIKeyZOHNERUPRDBYAV-UHFFFAOYSA-N
MW387.93 g/mol
LogP4.35
Rot. Bonds8

About 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol

3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol (PubChem CID 110176233) has the molecular formula C21H22ClNO2S and a molecular weight of 387.93 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol
PubChem CID110176233
Molecular FormulaC21H22ClNO2S
Molecular Weight387.93 g/mol
Exact Mass387.11
IUPAC Name3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol
SMILESOC(CNCCC(O)(c1ccccc1)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO2S/c22-18-10-8-16(9-11-18)19(24)15-23-13-12-21(25,20-7-4-14-26-20)17-5-2-1-3-6-17/h1-11,14,19,23-25H,12-13,15H2
InChIKeyZOHNERUPRDBYAV-UHFFFAOYSA-N
XLogP4.35
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-(2-thiophen-2-ylethylamino)ethanol
CID 60724741
1-(4-chlorophenyl)-2-(3-phenylpropylamino)ethanol
CID 60724627
1-phenyl-2-(3,3,3-trifluoropropylamino)ethanol
CID 60689484
1-(4-chlorophenyl)-2-(2-phenylpropylamino)ethanol
CID 115577747
N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 94290696
2-anilino-1-(4-chlorophenyl)ethanol
CID 13416404
(1R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1-phenylethanol
CID 902475
1-[(2-hydroxy-2-phenylethyl)amino]-2-phenylpropan-2-ol
CID 62375669
4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile
CID 80526804
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]butanamide
CID 54937560
1-(4-chlorophenyl)-2-(1-phenylpropylamino)ethanol
CID 62304367
2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-chlorophenyl)ethanol
CID 106046807

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol?
The IUPAC name of 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol (CID 110176233) is 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol is OC(CNCCC(O)(c1ccccc1)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol?
The InChIKey is ZOHNERUPRDBYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2S/c22-18-10-8-16(9-11-18)19(24)15-23-13-12-21(25,20-7-4-14-26-20)17-5-2-1-3-6-17/h1-11,14,19,23-25H,12-13,15H2.
What are the key properties of 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol?
3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol has a molecular weight of 387.93 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-phenyl-1-thiophen-2-ylpropan-1-ol is sourced from PubChem (CID 110176233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).