2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide

C15H20FN3O — CID 107880417

IUPAC2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H20FN3O/c1-10(2)8-19-15(20)11(3)18-9-12-4-5-14(16)13(6-12)7-17/h4-6,10-11,18H,8-9H2,1-3H3,(H,19,20)
InChIKeyKBPKSCQXICWENQ-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.95
Rot. Bonds6

About 2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide

2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide (PubChem CID 107880417) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide
PubChem CID107880417
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H20FN3O/c1-10(2)8-19-15(20)11(3)18-9-12-4-5-14(16)13(6-12)7-17/h4-6,10-11,18H,8-9H2,1-3H3,(H,19,20)
InChIKeyKBPKSCQXICWENQ-UHFFFAOYSA-N
XLogP1.95
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 55024264
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
2-[(3-methylphenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 60734142
N-(2-methylpropyl)-2-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 115591536
2-(benzylamino)-N-(2-methylpropyl)propanamide
CID 43086806
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
N-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43087745
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylpropanamide
CID 106787249
5-[(dicyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 103758329
2-[[4-(methoxymethyl)phenyl]methylamino]-N-(2-methylpropyl)propanamide
CID 115579712
2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide (CID 107880417) is 2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)NCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide?
The InChIKey is KBPKSCQXICWENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-10(2)8-19-15(20)11(3)18-9-12-4-5-14(16)13(6-12)7-17/h4-6,10-11,18H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide?
2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide has a molecular weight of 277.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 107880417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).