(1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol

C16H18Cl2N2O2 — CID 118675443

IUPAC(1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol
SMILESCNC[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1cncc(OC)c1
InChIInChI=1S/C16H18Cl2N2O2/c1-19-9-13(10-3-4-14(17)15(18)6-10)16(21)11-5-12(22-2)8-20-7-11/h3-8,13,16,19,21H,9H2,1-2H3/t13-,16-/m1/s1
InChIKeyXJMDOSGWUHOTCM-CZUORRHYSA-N
MW341.24 g/mol
LogP3.43
Rot. Bonds6

About (1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol

(1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol (PubChem CID 118675443) has the molecular formula C16H18Cl2N2O2 and a molecular weight of 341.24 g/mol. Its IUPAC name is (1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol
PubChem CID118675443
Molecular FormulaC16H18Cl2N2O2
Molecular Weight341.24 g/mol
Exact Mass340.07
IUPAC Name(1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol
SMILESCNC[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1cncc(OC)c1
InChIInChI=1S/C16H18Cl2N2O2/c1-19-9-13(10-3-4-14(17)15(18)6-10)16(21)11-5-12(22-2)8-20-7-11/h3-8,13,16,19,21H,9H2,1-2H3/t13-,16-/m1/s1
InChIKeyXJMDOSGWUHOTCM-CZUORRHYSA-N
XLogP3.43
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol?
The IUPAC name of (1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol (CID 118675443) is (1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol.
What is the SMILES notation for (1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol?
The canonical SMILES for (1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol is CNC[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1cncc(OC)c1.
What is the InChIKey of (1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol?
The InChIKey is XJMDOSGWUHOTCM-CZUORRHYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2/c1-19-9-13(10-3-4-14(17)15(18)6-10)16(21)11-5-12(22-2)8-20-7-11/h3-8,13,16,19,21H,9H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of (1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol?
(1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol has a molecular weight of 341.24 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol is sourced from PubChem (CID 118675443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).