4-(2-formyl-3-methylbut-1-enyl)benzamide

C13H15NO2 — CID 79334508

IUPAC4-(2-formyl-3-methylbut-1-enyl)benzamide
SMILESCC(C)C(C=O)=Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H15NO2/c1-9(2)12(8-15)7-10-3-5-11(6-4-10)13(14)16/h3-9H,1-2H3,(H2,14,16)
InChIKeyPIFCPDNLLWWISE-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.02
Rot. Bonds4

About 4-(2-formyl-3-methylbut-1-enyl)benzamide

4-(2-formyl-3-methylbut-1-enyl)benzamide (PubChem CID 79334508) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(2-formyl-3-methylbut-1-enyl)benzamide.

Molecular Properties

Compound Name4-(2-formyl-3-methylbut-1-enyl)benzamide
PubChem CID79334508
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-(2-formyl-3-methylbut-1-enyl)benzamide
SMILESCC(C)C(C=O)=Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H15NO2/c1-9(2)12(8-15)7-10-3-5-11(6-4-10)13(14)16/h3-9H,1-2H3,(H2,14,16)
InChIKeyPIFCPDNLLWWISE-UHFFFAOYSA-N
XLogP2.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide
CID 79335180
2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal
CID 79335302
(2E)-3-methyl-2-(pyridin-4-ylmethylidene)butanal
CID 82111379
4-formylbenzamide;methanamine
CID 144619239
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
4-(3-hydroxy-2-methylprop-1-enyl)benzamide
CID 79334325
3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
CID 79323761
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
4-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]benzamide
CID 50888047
4-(1-hydroxyethyl)benzamide
CID 22716490
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
potassium;benzene-1,4-dicarboxamide;hydride
CID 174539787

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-3-methylbut-1-enyl)benzamide?
The IUPAC name of 4-(2-formyl-3-methylbut-1-enyl)benzamide (CID 79334508) is 4-(2-formyl-3-methylbut-1-enyl)benzamide.
What is the SMILES notation for 4-(2-formyl-3-methylbut-1-enyl)benzamide?
The canonical SMILES for 4-(2-formyl-3-methylbut-1-enyl)benzamide is CC(C)C(C=O)=Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(2-formyl-3-methylbut-1-enyl)benzamide?
The InChIKey is PIFCPDNLLWWISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(2)12(8-15)7-10-3-5-11(6-4-10)13(14)16/h3-9H,1-2H3,(H2,14,16).
What are the key properties of 4-(2-formyl-3-methylbut-1-enyl)benzamide?
4-(2-formyl-3-methylbut-1-enyl)benzamide has a molecular weight of 217.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyl-3-methylbut-1-enyl)benzamide is sourced from PubChem (CID 79334508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).