3-benzylimino-2-methyl-1-phenylprop-2-en-1-one

C17H15NO — CID 134921984

IUPAC3-benzylimino-2-methyl-1-phenylprop-2-en-1-one
SMILESCC(=C=NCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15NO/c1-14(17(19)16-10-6-3-7-11-16)12-18-13-15-8-4-2-5-9-15/h2-11H,13H2,1H3
InChIKeyZUFYKSWVPHTNCH-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.69
Rot. Bonds4

About 3-benzylimino-2-methyl-1-phenylprop-2-en-1-one

3-benzylimino-2-methyl-1-phenylprop-2-en-1-one (PubChem CID 134921984) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-benzylimino-2-methyl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-benzylimino-2-methyl-1-phenylprop-2-en-1-one
PubChem CID134921984
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name3-benzylimino-2-methyl-1-phenylprop-2-en-1-one
SMILESCC(=C=NCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15NO/c1-14(17(19)16-10-6-3-7-11-16)12-18-13-15-8-4-2-5-9-15/h2-11H,13H2,1H3
InChIKeyZUFYKSWVPHTNCH-UHFFFAOYSA-N
XLogP3.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(benzyliminomethylidene)acetamide
CID 159247893
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one
CID 15685742
3-benzyliminobutanoic acid
CID 23175618
1,2-diphenylethane-1,2-dione bromide
CID 86754555
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1-phenylethanone;phenylmethanamine
CID 174700909
2-methylimino-1,3-diphenylpropan-1-one
CID 57257488
ethane;1-phenylpropane-1,2-dione
CID 91588764

Frequently Asked Questions

What is the IUPAC name of 3-benzylimino-2-methyl-1-phenylprop-2-en-1-one?
The IUPAC name of 3-benzylimino-2-methyl-1-phenylprop-2-en-1-one (CID 134921984) is 3-benzylimino-2-methyl-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-benzylimino-2-methyl-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-benzylimino-2-methyl-1-phenylprop-2-en-1-one is CC(=C=NCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 3-benzylimino-2-methyl-1-phenylprop-2-en-1-one?
The InChIKey is ZUFYKSWVPHTNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-14(17(19)16-10-6-3-7-11-16)12-18-13-15-8-4-2-5-9-15/h2-11H,13H2,1H3.
What are the key properties of 3-benzylimino-2-methyl-1-phenylprop-2-en-1-one?
3-benzylimino-2-methyl-1-phenylprop-2-en-1-one has a molecular weight of 249.31 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylimino-2-methyl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 134921984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).