2-(4-butylphenyl)-N-cyanoacetamide

C13H16N2O — CID 79195321

IUPAC2-(4-butylphenyl)-N-cyanoacetamide
SMILESCCCCc1ccc(CC(=O)NC#N)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-4-11-5-7-12(8-6-11)9-13(16)15-10-14/h5-8H,2-4,9H2,1H3,(H,15,16)
InChIKeyFWPQBWBVGMMHNU-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.17
Rot. Bonds5

About 2-(4-butylphenyl)-N-cyanoacetamide

2-(4-butylphenyl)-N-cyanoacetamide (PubChem CID 79195321) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(4-butylphenyl)-N-cyanoacetamide.

Molecular Properties

Compound Name2-(4-butylphenyl)-N-cyanoacetamide
PubChem CID79195321
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(4-butylphenyl)-N-cyanoacetamide
SMILESCCCCc1ccc(CC(=O)NC#N)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-4-11-5-7-12(8-6-11)9-13(16)15-10-14/h5-8H,2-4,9H2,1H3,(H,15,16)
InChIKeyFWPQBWBVGMMHNU-UHFFFAOYSA-N
XLogP2.17
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylphenyl)-N-methoxyacetamide
CID 60701248
methyl 2-(4-butylphenyl)acetate
CID 10442975
2-(4-butylphenyl)-N-(2-methylpropyl)acetamide
CID 60656279
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
2-(4-butylphenyl)-N-(2-chloroprop-2-enyl)acetamide
CID 113238577
2-(4-butylphenyl)-N-(4-hydroxybutyl)acetamide
CID 106843310
3-[[2-(4-butylphenyl)acetyl]amino]butanoic acid
CID 43172656
(2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid
CID 107832968
3-[[2-(4-butylphenyl)acetyl]amino]-2-methylpropanoic acid
CID 62674607
2-(4-butylphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65037146
3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81369144

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-N-cyanoacetamide?
The IUPAC name of 2-(4-butylphenyl)-N-cyanoacetamide (CID 79195321) is 2-(4-butylphenyl)-N-cyanoacetamide.
What is the SMILES notation for 2-(4-butylphenyl)-N-cyanoacetamide?
The canonical SMILES for 2-(4-butylphenyl)-N-cyanoacetamide is CCCCc1ccc(CC(=O)NC#N)cc1.
What is the InChIKey of 2-(4-butylphenyl)-N-cyanoacetamide?
The InChIKey is FWPQBWBVGMMHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-3-4-11-5-7-12(8-6-11)9-13(16)15-10-14/h5-8H,2-4,9H2,1H3,(H,15,16).
What are the key properties of 2-(4-butylphenyl)-N-cyanoacetamide?
2-(4-butylphenyl)-N-cyanoacetamide has a molecular weight of 216.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-N-cyanoacetamide is sourced from PubChem (CID 79195321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).