N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide

C13H15IN2O — CID 118978563

IUPACN-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(I)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15IN2O/c1-9(2)13(17)16-12(14)7-10-4-3-5-11(6-10)8-15/h3-6,9,12H,7H2,1-2H3,(H,16,17)
InChIKeyBUAGFPUPVLSSIZ-UHFFFAOYSA-N
MW342.18 g/mol
LogP2.63
Rot. Bonds4

About N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide

N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide (PubChem CID 118978563) has the molecular formula C13H15IN2O and a molecular weight of 342.18 g/mol. Its IUPAC name is N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide
PubChem CID118978563
Molecular FormulaC13H15IN2O
Molecular Weight342.18 g/mol
Exact Mass342.02
IUPAC NameN-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(I)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15IN2O/c1-9(2)13(17)16-12(14)7-10-4-3-5-11(6-10)8-15/h3-6,9,12H,7H2,1-2H3,(H,16,17)
InChIKeyBUAGFPUPVLSSIZ-UHFFFAOYSA-N
XLogP2.63
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
3-(2-fluoropropyl)benzonitrile
CID 117276196
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
3-(2-methylbutyl)benzonitrile
CID 56618618
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
2-cyano-N-[(3-cyanophenyl)methyl]-3-methylbutanamide
CID 62312798
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
CID 54947596
2-[(3-cyanophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 42957830

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide?
The IUPAC name of N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide (CID 118978563) is N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide is CC(C)C(=O)NC(I)Cc1cccc(C#N)c1.
What is the InChIKey of N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide?
The InChIKey is BUAGFPUPVLSSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O/c1-9(2)13(17)16-12(14)7-10-4-3-5-11(6-10)8-15/h3-6,9,12H,7H2,1-2H3,(H,16,17).
What are the key properties of N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide?
N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide has a molecular weight of 342.18 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide is sourced from PubChem (CID 118978563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).