[1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine

C17H15FN2O — CID 107660852

IUPAC[1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine
SMILESCc1cccc(Oc2ncc(CN)c3ccccc23)c1F
InChIInChI=1S/C17H15FN2O/c1-11-5-4-8-15(16(11)18)21-17-14-7-3-2-6-13(14)12(9-19)10-20-17/h2-8,10H,9,19H2,1H3
InChIKeyNDPINPGSAUIGGS-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.93
Rot. Bonds3

About [1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine

[1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine (PubChem CID 107660852) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is [1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine
PubChem CID107660852
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name[1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine
SMILESCc1cccc(Oc2ncc(CN)c3ccccc23)c1F
InChIInChI=1S/C17H15FN2O/c1-11-5-4-8-15(16(11)18)21-17-14-7-3-2-6-13(14)12(9-19)10-20-17/h2-8,10H,9,19H2,1H3
InChIKeyNDPINPGSAUIGGS-UHFFFAOYSA-N
XLogP3.93
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-chlorophenoxy)isoquinolin-4-yl]methanamine
CID 106777391
[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine
CID 106777368
[4-(2-fluoro-3-methylphenoxy)-2-methylpyrimidin-5-yl]methanol
CID 114215363
4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline
CID 106769677
[4-(2,3-difluorophenoxy)quinolin-3-yl]methanamine
CID 63037258
[6-(2,3-difluorophenoxy)-4-methyl-3-pyridinyl]methanamine
CID 157390984
(1-methylisoquinolin-4-yl)methanamine
CID 105435219
[2-chloro-4-(2-fluoro-3-methylphenoxy)phenyl]methanamine
CID 107655131
2-[2-(2-fluoro-3-methylphenoxy)pyrimidin-5-yl]ethanamine
CID 107661759
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460
[1-(4-methylpentoxy)isoquinolin-4-yl]methanamine
CID 106777326
1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline
CID 106769449

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine?
The IUPAC name of [1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine (CID 107660852) is [1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine.
What is the SMILES notation for [1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine?
The canonical SMILES for [1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine is Cc1cccc(Oc2ncc(CN)c3ccccc23)c1F.
What is the InChIKey of [1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine?
The InChIKey is NDPINPGSAUIGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c1-11-5-4-8-15(16(11)18)21-17-14-7-3-2-6-13(14)12(9-19)10-20-17/h2-8,10H,9,19H2,1H3.
What are the key properties of [1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine?
[1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine has a molecular weight of 282.32 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine is sourced from PubChem (CID 107660852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).