2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide

C13H15IN2O — CID 114257384

IUPAC2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide
SMILESCc1ccc(NC(=O)C(C#N)C(C)C)cc1I
InChIInChI=1S/C13H15IN2O/c1-8(2)11(7-15)13(17)16-10-5-4-9(3)12(14)6-10/h4-6,8,11H,1-3H3,(H,16,17)
InChIKeySLUMKVDDWAHHSC-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.33
Rot. Bonds3

About 2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide

2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide (PubChem CID 114257384) has the molecular formula C13H15IN2O and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide
PubChem CID114257384
Molecular FormulaC13H15IN2O
Molecular Weight342.18 g/mol
Exact Mass342.02
IUPAC Name2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide
SMILESCc1ccc(NC(=O)C(C#N)C(C)C)cc1I
InChIInChI=1S/C13H15IN2O/c1-8(2)11(7-15)13(17)16-10-5-4-9(3)12(14)6-10/h4-6,8,11H,1-3H3,(H,16,17)
InChIKeySLUMKVDDWAHHSC-UHFFFAOYSA-N
XLogP3.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-methyl-N-(6-methylnaphthalen-2-yl)butanamide
CID 115188543
3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114897853
N-(3-iodo-4-methylphenyl)-2-(methylamino)propanamide
CID 62637660
(2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide
CID 38913647
(2R)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide
CID 38913650
2-cyano-3-methyl-N-pyridin-4-ylbutanamide
CID 55206630
3-amino-N-(3-iodo-4-methylphenyl)-2-methylpropanamide
CID 62671199
2-cyano-3-methyl-N-(2,3,4-trimethylphenyl)butanamide
CID 115188542
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975
2-cyano-3-methyl-N-[4-(2-methylpropyl)phenyl]butanamide
CID 115188500
(2S)-2-cyano-3-(3-iodo-4-methylphenyl)-N-methyl-3-oxopropanamide
CID 98361770
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide?
The IUPAC name of 2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide (CID 114257384) is 2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide?
The canonical SMILES for 2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide is Cc1ccc(NC(=O)C(C#N)C(C)C)cc1I.
What is the InChIKey of 2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide?
The InChIKey is SLUMKVDDWAHHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O/c1-8(2)11(7-15)13(17)16-10-5-4-9(3)12(14)6-10/h4-6,8,11H,1-3H3,(H,16,17).
What are the key properties of 2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide?
2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide has a molecular weight of 342.18 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide is sourced from PubChem (CID 114257384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).