N-(3-iodo-4-phenylbutan-2-yl)acetamide

C12H16INO — CID 121008099

IUPACN-(3-iodo-4-phenylbutan-2-yl)acetamide
SMILESCC(=O)NC(C)C(I)Cc1ccccc1
InChIInChI=1S/C12H16INO/c1-9(14-10(2)15)12(13)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,14,15)
InChIKeyMLYPTDBKIGEVJF-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.56
Rot. Bonds4

About N-(3-iodo-4-phenylbutan-2-yl)acetamide

N-(3-iodo-4-phenylbutan-2-yl)acetamide (PubChem CID 121008099) has the molecular formula C12H16INO and a molecular weight of 317.17 g/mol. Its IUPAC name is N-(3-iodo-4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-iodo-4-phenylbutan-2-yl)acetamide
PubChem CID121008099
Molecular FormulaC12H16INO
Molecular Weight317.17 g/mol
Exact Mass317.03
IUPAC NameN-(3-iodo-4-phenylbutan-2-yl)acetamide
SMILESCC(=O)NC(C)C(I)Cc1ccccc1
InChIInChI=1S/C12H16INO/c1-9(14-10(2)15)12(13)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,14,15)
InChIKeyMLYPTDBKIGEVJF-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
N-(1-phenylpropan-2-yl)acetamide;toluene
CID 157258470
N-(1-phenylbutan-2-yl)acetamide
CID 2826983
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652
ethane;formic acid;N-(1-phenylpropan-2-yl)acetamide
CID 177356857
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
N-(3-hydroxy-4-phenylmethoxypentan-2-yl)acetamide
CID 123756528
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
N-[(2R,3Z)-3-hydroxyimino-1-phenylbutan-2-yl]acetamide
CID 92529724
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-phenylbutan-2-yl)acetamide?
The IUPAC name of N-(3-iodo-4-phenylbutan-2-yl)acetamide (CID 121008099) is N-(3-iodo-4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for N-(3-iodo-4-phenylbutan-2-yl)acetamide?
The canonical SMILES for N-(3-iodo-4-phenylbutan-2-yl)acetamide is CC(=O)NC(C)C(I)Cc1ccccc1.
What is the InChIKey of N-(3-iodo-4-phenylbutan-2-yl)acetamide?
The InChIKey is MLYPTDBKIGEVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO/c1-9(14-10(2)15)12(13)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,14,15).
What are the key properties of N-(3-iodo-4-phenylbutan-2-yl)acetamide?
N-(3-iodo-4-phenylbutan-2-yl)acetamide has a molecular weight of 317.17 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 121008099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).