2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide

C15H19FN2O — CID 115188435

IUPAC2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide
SMILESCCC(C#N)C(=O)N(C)CCc1ccc(F)c(C)c1
InChIInChI=1S/C15H19FN2O/c1-4-13(10-17)15(19)18(3)8-7-12-5-6-14(16)11(2)9-12/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyPBEDWHJFUSCSFN-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.68
Rot. Bonds5

About 2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide

2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide (PubChem CID 115188435) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide
PubChem CID115188435
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide
SMILESCCC(C#N)C(=O)N(C)CCc1ccc(F)c(C)c1
InChIInChI=1S/C15H19FN2O/c1-4-13(10-17)15(19)18(3)8-7-12-5-6-14(16)11(2)9-12/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyPBEDWHJFUSCSFN-UHFFFAOYSA-N
XLogP2.68
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115141021
2-cyano-N-[2-(3-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115188456
N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide
CID 115188370
2-cyano-N-methyl-N-[2-(5-methylfuran-2-yl)ethyl]butanamide
CID 115188457
2-cyano-N-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 79494761
1-(aminomethyl)-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115182798
[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]methanol
CID 115229428
2-(aminomethyl)-N-[2-(3,4-dimethylphenyl)ethyl]-N-methylbutanamide
CID 115187078
2-cyano-N-[2-(2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115188455
2-(aminomethyl)-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylbutanamide
CID 115187012
2-N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-N-methylpropane-1,2-diamine
CID 117040092
4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218770

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide?
The IUPAC name of 2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide (CID 115188435) is 2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide.
What is the SMILES notation for 2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide?
The canonical SMILES for 2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide is CCC(C#N)C(=O)N(C)CCc1ccc(F)c(C)c1.
What is the InChIKey of 2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide?
The InChIKey is PBEDWHJFUSCSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-4-13(10-17)15(19)18(3)8-7-12-5-6-14(16)11(2)9-12/h5-6,9,13H,4,7-8H2,1-3H3.
What are the key properties of 2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide?
2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide has a molecular weight of 262.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylbutanamide is sourced from PubChem (CID 115188435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).