3-(butylamino)-N-(3,4-difluorophenyl)propanamide

C13H18F2N2O — CID 109012546

IUPAC3-(butylamino)-N-(3,4-difluorophenyl)propanamide
SMILESCCCCNCCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-2-3-7-16-8-6-13(18)17-10-4-5-11(14)12(15)9-10/h4-5,9,16H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyVCWUGUIWCDWGDN-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.68
Rot. Bonds7

About 3-(butylamino)-N-(3,4-difluorophenyl)propanamide

3-(butylamino)-N-(3,4-difluorophenyl)propanamide (PubChem CID 109012546) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(butylamino)-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name3-(butylamino)-N-(3,4-difluorophenyl)propanamide
PubChem CID109012546
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-(butylamino)-N-(3,4-difluorophenyl)propanamide
SMILESCCCCNCCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-2-3-7-16-8-6-13(18)17-10-4-5-11(14)12(15)9-10/h4-5,9,16H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyVCWUGUIWCDWGDN-UHFFFAOYSA-N
XLogP2.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186
3-[butyl(methyl)amino]-N-(3,4-difluorophenyl)propanamide
CID 2167939
N-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097
N'-(3,4-difluorophenyl)-N-pentylpropanediamide
CID 108951995
N-(3,4-difluorophenyl)propanamide
CID 4285365
N-(3-bromophenyl)-3-(butylamino)propanamide
CID 109012514
N-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylamino]propanamide
CID 109019409
ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate
CID 60648232
N-(4-acetamidophenyl)-3-(3,4-difluoroanilino)propanamide
CID 109041238
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019740
3-(3-acetamidoanilino)-N-(3,4-difluorophenyl)propanamide
CID 109041188

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of 3-(butylamino)-N-(3,4-difluorophenyl)propanamide (CID 109012546) is 3-(butylamino)-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for 3-(butylamino)-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for 3-(butylamino)-N-(3,4-difluorophenyl)propanamide is CCCCNCCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 3-(butylamino)-N-(3,4-difluorophenyl)propanamide?
The InChIKey is VCWUGUIWCDWGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-2-3-7-16-8-6-13(18)17-10-4-5-11(14)12(15)9-10/h4-5,9,16H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 3-(butylamino)-N-(3,4-difluorophenyl)propanamide?
3-(butylamino)-N-(3,4-difluorophenyl)propanamide has a molecular weight of 256.30 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 109012546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).