4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile

C16H15FN2O — CID 115951804

IUPAC4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
SMILESCc1cccc(CN)c1OCc1ccc(C#N)cc1F
InChIInChI=1S/C16H15FN2O/c1-11-3-2-4-13(9-19)16(11)20-10-14-6-5-12(8-18)7-15(14)17/h2-7H,9-10,19H2,1H3
InChIKeyZKYOHUSNBZBEHT-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.04
Rot. Bonds4

About 4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile

4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile (PubChem CID 115951804) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
PubChem CID115951804
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
SMILESCc1cccc(CN)c1OCc1ccc(C#N)cc1F
InChIInChI=1S/C16H15FN2O/c1-11-3-2-4-13(9-19)16(11)20-10-14-6-5-12(8-18)7-15(14)17/h2-7H,9-10,19H2,1H3
InChIKeyZKYOHUSNBZBEHT-UHFFFAOYSA-N
XLogP3.04
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(aminomethyl)-6-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 115952042
4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115956515
[2-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methanamine
CID 112607460
[2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]methanamine
CID 112607529
4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile
CID 43324535
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
CID 102668801
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
CID 28880567
2-[2-[(2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
CID 112614778
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile (CID 115951804) is 4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile is Cc1cccc(CN)c1OCc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile?
The InChIKey is ZKYOHUSNBZBEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-11-3-2-4-13(9-19)16(11)20-10-14-6-5-12(8-18)7-15(14)17/h2-7H,9-10,19H2,1H3.
What are the key properties of 4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile?
4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 115951804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).