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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Related Compounds

N-[[4-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]phenyl]methylidene]hydroxylamine
CID 131741267
(1S)-1-[5-(4-chloro-3-fluorophenoxy)-2-pyridinyl]propan-1-amine
CID 103938051
(R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
CID 131741291
[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl N-(cyclopropylmethyl)carbamate;hydrochloride
CID 131741260
5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine
CID 71556597
[5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-2-fluorophenyl]methyl 3-cyclopropylpropanoate
CID 158230142
N-[(2R)-2-[[(R)-[3-[(6-amino-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]propyl]formamide;hydrochloride
CID 159154271
(1S)-1-[5-(3,5-dichlorophenoxy)-2-pyridinyl]propan-1-amine
CID 103937870
[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-methylsulfanyl-3-pyridinyl)methanone
CID 142721065
[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(5-amino-3-pyridinyl)methanone;molecular hydrogen
CID 158049946
(R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
CID 131741287
[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-amino-3-pyridinyl)methanone;hydrochloride
CID 140666617

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).