3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide

C13H16BrNO2 — CID 59727729

IUPAC3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide
SMILESC=CCc1cc(NC(=O)CCBr)ccc1OC
InChIInChI=1S/C13H16BrNO2/c1-3-4-10-9-11(5-6-12(10)17-2)15-13(16)7-8-14/h3,5-6,9H,1,4,7-8H2,2H3,(H,15,16)
InChIKeyGVRHEOCZLWTIOB-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.15
Rot. Bonds6

About 3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide

3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide (PubChem CID 59727729) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide.

Molecular Properties

Compound Name3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide
PubChem CID59727729
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide
SMILESC=CCc1cc(NC(=O)CCBr)ccc1OC
InChIInChI=1S/C13H16BrNO2/c1-3-4-10-9-11(5-6-12(10)17-2)15-13(16)7-8-14/h3,5-6,9H,1,4,7-8H2,2H3,(H,15,16)
InChIKeyGVRHEOCZLWTIOB-UHFFFAOYSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 98784022
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2-methoxy-4-(pent-4-enoylamino)benzoic acid
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N-(3-benzyl-4-methoxyphenyl)pentanamide
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N-(3,4-dimethoxyphenyl)-3-hydroxypropanamide
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4-amino-N-(3-benzyl-4-methoxyphenyl)butanamide
CID 119274895
N-(3-bromo-4-methoxyphenyl)-2-(prop-2-enylamino)acetamide
CID 79280621
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
N-(4-methoxy-3-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 79280189
N-[3-(hydroxymethyl)-4-methoxyphenyl]acetamide
CID 82469130
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CID 27256082

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide?
The IUPAC name of 3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide (CID 59727729) is 3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide.
What is the SMILES notation for 3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide?
The canonical SMILES for 3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide is C=CCc1cc(NC(=O)CCBr)ccc1OC.
What is the InChIKey of 3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide?
The InChIKey is GVRHEOCZLWTIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-4-10-9-11(5-6-12(10)17-2)15-13(16)7-8-14/h3,5-6,9H,1,4,7-8H2,2H3,(H,15,16).
What are the key properties of 3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide?
3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide has a molecular weight of 298.18 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methoxy-3-prop-2-enylphenyl)propanamide is sourced from PubChem (CID 59727729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).