5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen

C15H25ClFN3O — CID 158976164

IUPAC5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen
SMILESCC[C@@H](N)c1ccc(Cl)c(Oc2ccc(NC)nc2)c1F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C15H17ClFN3O.4H2/c1-3-12(18)10-5-6-11(16)15(14(10)17)21-9-4-7-13(19-2)20-8-9;;;;/h4-8,12H,3,18H2,1-2H3,(H,19,20);4*1H/t12-;;;;/m1..../s1
InChIKeyJOKOZLKSWLYOKN-HHUWXINPSA-N
MW317.84 g/mol
LogP5.10
Rot. Bonds5

About 5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen

5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen (PubChem CID 158976164) has the molecular formula C15H25ClFN3O and a molecular weight of 317.84 g/mol. Its IUPAC name is 5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen
PubChem CID158976164
Molecular FormulaC15H25ClFN3O
Molecular Weight317.84 g/mol
Exact Mass317.17
IUPAC Name5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen
SMILESCC[C@@H](N)c1ccc(Cl)c(Oc2ccc(NC)nc2)c1F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C15H17ClFN3O.4H2/c1-3-12(18)10-5-6-11(16)15(14(10)17)21-9-4-7-13(19-2)20-8-9;;;;/h4-8,12H,3,18H2,1-2H3,(H,19,20);4*1H/t12-;;;;/m1..../s1
InChIKeyJOKOZLKSWLYOKN-HHUWXINPSA-N
XLogP5.10
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.84
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen?
The IUPAC name of 5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen (CID 158976164) is 5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen.
What is the SMILES notation for 5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen?
The canonical SMILES for 5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen is CC[C@@H](N)c1ccc(Cl)c(Oc2ccc(NC)nc2)c1F.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen?
The InChIKey is JOKOZLKSWLYOKN-HHUWXINPSA-N. The full InChI is InChI=1S/C15H17ClFN3O.4H2/c1-3-12(18)10-5-6-11(16)15(14(10)17)21-9-4-7-13(19-2)20-8-9;;;;/h4-8,12H,3,18H2,1-2H3,(H,19,20);4*1H/t12-;;;;/m1..../s1.
What are the key properties of 5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen?
5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen has a molecular weight of 317.84 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 158976164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).