(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol

C20H19Cl2NOS — CID 86287751

IUPAC(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol
SMILESCNC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1-c1cccs1
InChIInChI=1S/C20H19Cl2NOS/c1-23-12-16(13-8-9-17(21)18(22)11-13)20(24)15-6-3-2-5-14(15)19-7-4-10-25-19/h2-11,16,20,23-24H,12H2,1H3/t16-,20+/m1/s1
InChIKeyDTANZUXBNYHQGY-UZLBHIALSA-N
MW392.35 g/mol
LogP5.76
Rot. Bonds6

About (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol

(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol (PubChem CID 86287751) has the molecular formula C20H19Cl2NOS and a molecular weight of 392.35 g/mol. Its IUPAC name is (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol
PubChem CID86287751
Molecular FormulaC20H19Cl2NOS
Molecular Weight392.35 g/mol
Exact Mass391.06
IUPAC Name(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol
SMILESCNC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1-c1cccs1
InChIInChI=1S/C20H19Cl2NOS/c1-23-12-16(13-8-9-17(21)18(22)11-13)20(24)15-6-3-2-5-14(15)19-7-4-10-25-19/h2-11,16,20,23-24H,12H2,1H3/t16-,20+/m1/s1
InChIKeyDTANZUXBNYHQGY-UZLBHIALSA-N
XLogP5.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.35
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol?
The IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol (CID 86287751) is (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol.
What is the SMILES notation for (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol?
The canonical SMILES for (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol is CNC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1-c1cccs1.
What is the InChIKey of (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol?
The InChIKey is DTANZUXBNYHQGY-UZLBHIALSA-N. The full InChI is InChI=1S/C20H19Cl2NOS/c1-23-12-16(13-8-9-17(21)18(22)11-13)20(24)15-6-3-2-5-14(15)19-7-4-10-25-19/h2-11,16,20,23-24H,12H2,1H3/t16-,20+/m1/s1.
What are the key properties of (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol?
(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol has a molecular weight of 392.35 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-thiophen-2-ylphenyl)propan-1-ol is sourced from PubChem (CID 86287751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).