3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile

C17H17FN2O — CID 106951097

IUPAC3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile
SMILESCCNCc1cc(-c2cc(C#N)ccc2OC)ccc1F
InChIInChI=1S/C17H17FN2O/c1-3-20-11-14-9-13(5-6-16(14)18)15-8-12(10-19)4-7-17(15)21-2/h4-9,20H,3,11H2,1-2H3
InChIKeyZBSUYQUIZRYKLW-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.48
Rot. Bonds5

About 3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile

3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile (PubChem CID 106951097) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile
PubChem CID106951097
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile
SMILESCCNCc1cc(-c2cc(C#N)ccc2OC)ccc1F
InChIInChI=1S/C17H17FN2O/c1-3-20-11-14-9-13(5-6-16(14)18)15-8-12(10-19)4-7-17(15)21-2/h4-9,20H,3,11H2,1-2H3
InChIKeyZBSUYQUIZRYKLW-UHFFFAOYSA-N
XLogP3.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
CID 106951070
N-[[5-(3,4-dimethoxyphenyl)-2-fluorophenyl]methyl]ethanamine
CID 61026053
3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile
CID 106951073
N-[[5-(2,4-dimethoxyphenyl)-2-fluorophenyl]methyl]ethanamine
CID 61032524
N-[[4-(5-chloro-2-methoxyphenyl)-2-fluorophenyl]methyl]ethanamine
CID 61034237
3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
CID 106951075
N-[[5-(2,6-dimethoxyphenyl)-2-fluorophenyl]methyl]ethanamine
CID 116810961
4-fluoro-3-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 53220839
N-[[5-(2,4-difluorophenyl)-2-fluorophenyl]methyl]ethanamine
CID 61032625
N-[[2-fluoro-5-(3-methoxy-1,2-thiazol-4-yl)phenyl]methyl]ethanamine
CID 166247477
N-[[5-(2,4-dichlorophenyl)-2-methoxyphenyl]methyl]ethanamine
CID 63428117
N-[[2-fluoro-5-(2-fluoro-5-methylphenyl)phenyl]methyl]ethanamine
CID 54911835

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile (CID 106951097) is 3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile is CCNCc1cc(-c2cc(C#N)ccc2OC)ccc1F.
What is the InChIKey of 3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile?
The InChIKey is ZBSUYQUIZRYKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-3-20-11-14-9-13(5-6-16(14)18)15-8-12(10-19)4-7-17(15)21-2/h4-9,20H,3,11H2,1-2H3.
What are the key properties of 3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile?
3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile is sourced from PubChem (CID 106951097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).