3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile

C17H17FN2O — CID 60873522

IUPAC3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
SMILESCCOc1cccc(CNc2cc(C#N)cc(F)c2C)c1
InChIInChI=1S/C17H17FN2O/c1-3-21-15-6-4-5-13(7-15)11-20-17-9-14(10-19)8-16(18)12(17)2/h4-9,20H,3,11H2,1-2H3
InChIKeyHJWQEBILHSIQFK-UHFFFAOYSA-N
MW284.33 g/mol
LogP4.02
Rot. Bonds5

About 3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile

3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile (PubChem CID 60873522) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
PubChem CID60873522
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
SMILESCCOc1cccc(CNc2cc(C#N)cc(F)c2C)c1
InChIInChI=1S/C17H17FN2O/c1-3-21-15-6-4-5-13(7-15)11-20-17-9-14(10-19)8-16(18)12(17)2/h4-9,20H,3,11H2,1-2H3
InChIKeyHJWQEBILHSIQFK-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284
3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
CID 107685525
5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316098
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
3-fluoro-2-methyl-N-[(3-propoxyphenyl)methyl]aniline
CID 63454865
2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
CID 62815711
N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline
CID 60872206
N-[(3-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 39357473
N-[(3-ethoxyphenyl)methyl]-2-methylsulfanylaniline
CID 60871982
2-chloro-N-[(3-ethoxyphenyl)methyl]-4-fluoroaniline
CID 60873888

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile (CID 60873522) is 3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile is CCOc1cccc(CNc2cc(C#N)cc(F)c2C)c1.
What is the InChIKey of 3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The InChIKey is HJWQEBILHSIQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-3-21-15-6-4-5-13(7-15)11-20-17-9-14(10-19)8-16(18)12(17)2/h4-9,20H,3,11H2,1-2H3.
What are the key properties of 3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile has a molecular weight of 284.33 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 60873522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).