(1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol

C15H16Cl2N2O — CID 118689701

IUPAC(1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol
SMILESCNC[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccncc1
InChIInChI=1S/C15H16Cl2N2O/c1-18-9-12(11-2-3-13(16)14(17)8-11)15(20)10-4-6-19-7-5-10/h2-8,12,15,18,20H,9H2,1H3/t12-,15-/m1/s1
InChIKeyNPWAETAHTCVZBJ-IUODEOHRSA-N
MW311.21 g/mol
LogP3.42
Rot. Bonds5

About (1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol

(1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol (PubChem CID 118689701) has the molecular formula C15H16Cl2N2O and a molecular weight of 311.21 g/mol. Its IUPAC name is (1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol
PubChem CID118689701
Molecular FormulaC15H16Cl2N2O
Molecular Weight311.21 g/mol
Exact Mass310.06
IUPAC Name(1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol
SMILESCNC[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccncc1
InChIInChI=1S/C15H16Cl2N2O/c1-18-9-12(11-2-3-13(16)14(17)8-11)15(20)10-4-6-19-7-5-10/h2-8,12,15,18,20H,9H2,1H3/t12-,15-/m1/s1
InChIKeyNPWAETAHTCVZBJ-IUODEOHRSA-N
XLogP3.42
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol?
The IUPAC name of (1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol (CID 118689701) is (1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol.
What is the SMILES notation for (1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol?
The canonical SMILES for (1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol is CNC[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccncc1.
What is the InChIKey of (1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol?
The InChIKey is NPWAETAHTCVZBJ-IUODEOHRSA-N. The full InChI is InChI=1S/C15H16Cl2N2O/c1-18-9-12(11-2-3-13(16)14(17)8-11)15(20)10-4-6-19-7-5-10/h2-8,12,15,18,20H,9H2,1H3/t12-,15-/m1/s1.
What are the key properties of (1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol?
(1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol has a molecular weight of 311.21 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-pyridin-4-ylpropan-1-ol is sourced from PubChem (CID 118689701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).