N-(3-iodopropyl)-3-(2-methylphenyl)propanamide

C13H18INO — CID 114504156

IUPACN-(3-iodopropyl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NCCCI
InChIInChI=1S/C13H18INO/c1-11-5-2-3-6-12(11)7-8-13(16)15-10-4-9-14/h2-3,5-6H,4,7-10H2,1H3,(H,15,16)
InChIKeyKBHQVHBMLXMDMI-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.87
Rot. Bonds6

About N-(3-iodopropyl)-3-(2-methylphenyl)propanamide

N-(3-iodopropyl)-3-(2-methylphenyl)propanamide (PubChem CID 114504156) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is N-(3-iodopropyl)-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(3-iodopropyl)-3-(2-methylphenyl)propanamide
PubChem CID114504156
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC NameN-(3-iodopropyl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NCCCI
InChIInChI=1S/C13H18INO/c1-11-5-2-3-6-12(11)7-8-13(16)15-10-4-9-14/h2-3,5-6H,4,7-10H2,1H3,(H,15,16)
InChIKeyKBHQVHBMLXMDMI-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-3-(2-methylphenyl)propanamide
CID 62365536
N-(2-aminoethyl)-3-(2-methylphenyl)propanamide
CID 62367065
N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide
CID 108924383
N-(5-iodopentyl)-2-(2-methylphenyl)acetamide
CID 107322612
N-(5-hydroxy-4-methylpentyl)-3-(2-methylphenyl)propanamide
CID 103862326
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680
5-[2-(2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 78911171
N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032245
3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 63283832
2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid
CID 3036184
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
N-[2-(2-methylphenyl)ethyl]-5-phenylpentanamide
CID 118398399

Frequently Asked Questions

What is the IUPAC name of N-(3-iodopropyl)-3-(2-methylphenyl)propanamide?
The IUPAC name of N-(3-iodopropyl)-3-(2-methylphenyl)propanamide (CID 114504156) is N-(3-iodopropyl)-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-(3-iodopropyl)-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-(3-iodopropyl)-3-(2-methylphenyl)propanamide is Cc1ccccc1CCC(=O)NCCCI.
What is the InChIKey of N-(3-iodopropyl)-3-(2-methylphenyl)propanamide?
The InChIKey is KBHQVHBMLXMDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO/c1-11-5-2-3-6-12(11)7-8-13(16)15-10-4-9-14/h2-3,5-6H,4,7-10H2,1H3,(H,15,16).
What are the key properties of N-(3-iodopropyl)-3-(2-methylphenyl)propanamide?
N-(3-iodopropyl)-3-(2-methylphenyl)propanamide has a molecular weight of 331.20 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodopropyl)-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 114504156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).