N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide

C13H16INO — CID 121322583

IUPACN-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)cc(CCC)c1I
InChIInChI=1S/C13H16INO/c1-4-6-10-7-9(3)8-11(13(10)14)15-12(16)5-2/h5,7-8H,2,4,6H2,1,3H3,(H,15,16)
InChIKeyWLFBRLTWRHTQEE-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.68
Rot. Bonds4

About N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide

N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide (PubChem CID 121322583) has the molecular formula C13H16INO and a molecular weight of 329.18 g/mol. Its IUPAC name is N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide
PubChem CID121322583
Molecular FormulaC13H16INO
Molecular Weight329.18 g/mol
Exact Mass329.03
IUPAC NameN-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)cc(CCC)c1I
InChIInChI=1S/C13H16INO/c1-4-6-10-7-9(3)8-11(13(10)14)15-12(16)5-2/h5,7-8H,2,4,6H2,1,3H3,(H,15,16)
InChIKeyWLFBRLTWRHTQEE-UHFFFAOYSA-N
XLogP3.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide?
The IUPAC name of N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide (CID 121322583) is N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide.
What is the SMILES notation for N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide?
The canonical SMILES for N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide is C=CC(=O)Nc1cc(C)cc(CCC)c1I.
What is the InChIKey of N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide?
The InChIKey is WLFBRLTWRHTQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO/c1-4-6-10-7-9(3)8-11(13(10)14)15-12(16)5-2/h5,7-8H,2,4,6H2,1,3H3,(H,15,16).
What are the key properties of N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide?
N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide has a molecular weight of 329.18 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide is sourced from PubChem (CID 121322583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).