3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile

C17H17FN2O — CID 107114240

IUPAC3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
SMILESCc1ccc(OCc2cccc(C#N)c2F)c(C(C)N)c1
InChIInChI=1S/C17H17FN2O/c1-11-6-7-16(15(8-11)12(2)20)21-10-14-5-3-4-13(9-19)17(14)18/h3-8,12H,10,20H2,1-2H3
InChIKeyCOJVEXRQSVWSMH-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.60
Rot. Bonds4

About 3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile

3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107114240) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107114240
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
SMILESCc1ccc(OCc2cccc(C#N)c2F)c(C(C)N)c1
InChIInChI=1S/C17H17FN2O/c1-11-6-7-16(15(8-11)12(2)20)21-10-14-5-3-4-13(9-19)17(14)18/h3-8,12H,10,20H2,1-2H3
InChIKeyCOJVEXRQSVWSMH-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

3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
[2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid
CID 107118706
5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107878947
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114258
(1R)-1-[5-bromo-2-[(2,3-difluorophenyl)methoxy]phenyl]ethanamine
CID 78936952
1-[2-[(3-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 43504983
(1R)-1-[2-[(2,5-difluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 63367183
1-[5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 102855714
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107686265
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107118657
3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113722

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile (CID 107114240) is 3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile is Cc1ccc(OCc2cccc(C#N)c2F)c(C(C)N)c1.
What is the InChIKey of 3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is COJVEXRQSVWSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-11-6-7-16(15(8-11)12(2)20)21-10-14-5-3-4-13(9-19)17(14)18/h3-8,12H,10,20H2,1-2H3.
What are the key properties of 3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile?
3-[[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 3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).