5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile

C17H17FN2O — CID 107878947

IUPAC5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
SMILESCc1ccc(OCc2ccc(F)c(C#N)c2)c(C(C)N)c1
InChIInChI=1S/C17H17FN2O/c1-11-3-6-17(15(7-11)12(2)20)21-10-13-4-5-16(18)14(8-13)9-19/h3-8,12H,10,20H2,1-2H3
InChIKeyRAPXRHYRJLREOU-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.60
Rot. Bonds4

About 5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile

5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107878947) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107878947
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
SMILESCc1ccc(OCc2ccc(F)c(C#N)c2)c(C(C)N)c1
InChIInChI=1S/C17H17FN2O/c1-11-3-6-17(15(7-11)12(2)20)21-10-13-4-5-16(18)14(8-13)9-19/h3-8,12H,10,20H2,1-2H3
InChIKeyRAPXRHYRJLREOU-UHFFFAOYSA-N
XLogP3.60
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107878012
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
(1R)-1-[2-[(3-bromo-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 78936734
(1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 103037859
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
1-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 43505054
5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107880004
3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107114240
5-[[2-[(1R)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107879480
1-[2-[(3-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 43504983
(1S)-1-[2-[(4-ethylphenyl)methoxy]-5-methylphenyl]ethanamine
CID 78936783
(1S)-1-[2-[(3,5-dimethylphenyl)methoxy]-5-methylphenyl]ethanamine
CID 78936431

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile (CID 107878947) is 5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile is Cc1ccc(OCc2ccc(F)c(C#N)c2)c(C(C)N)c1.
What is the InChIKey of 5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is RAPXRHYRJLREOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-11-3-6-17(15(7-11)12(2)20)21-10-13-4-5-16(18)14(8-13)9-19/h3-8,12H,10,20H2,1-2H3.
What are the key properties of 5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile?
5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107878947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).