3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one

C13H17NO — CID 53395942

IUPAC3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(C)cc1)N(C)C
InChIInChI=1S/C13H17NO/c1-10-5-7-12(8-6-10)13(15)9-11(2)14(3)4/h5-9H,1-4H3
InChIKeyWOCSELRLTMCQDJ-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.64
Rot. Bonds3

About 3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one

3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one (PubChem CID 53395942) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one
PubChem CID53395942
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(C)cc1)N(C)C
InChIInChI=1S/C13H17NO/c1-10-5-7-12(8-6-10)13(15)9-11(2)14(3)4/h5-9H,1-4H3
InChIKeyWOCSELRLTMCQDJ-UHFFFAOYSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
CID 11019632
(Z)-3-(dimethylamino)-1-pyridin-4-ylbut-2-en-1-one
CID 1480024
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 134891951
3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one
CID 2764349
methyl 2-chloro-5-[3-(dimethylamino)but-2-enoyl]benzoate
CID 170994670
(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 67946359
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one (CID 53395942) is 3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one is CC(=CC(=O)c1ccc(C)cc1)N(C)C.
What is the InChIKey of 3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one?
The InChIKey is WOCSELRLTMCQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-5-7-12(8-6-10)13(15)9-11(2)14(3)4/h5-9H,1-4H3.
What are the key properties of 3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one?
3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one has a molecular weight of 203.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 53395942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).