1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one

C15H22N2O — CID 889658

IUPAC1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one
SMILESCN(C)c1ccc(NC=CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O/c1-15(2,3)14(18)10-11-16-12-6-8-13(9-7-12)17(4)5/h6-11,16H,1-5H3
InChIKeyVLSZBFXLXHWWLO-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.29
Rot. Bonds4

About 1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one

1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one (PubChem CID 889658) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one
PubChem CID889658
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one
SMILESCN(C)c1ccc(NC=CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O/c1-15(2,3)14(18)10-11-16-12-6-8-13(9-7-12)17(4)5/h6-11,16H,1-5H3
InChIKeyVLSZBFXLXHWWLO-UHFFFAOYSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[4-(1-pyrrolidinyl)phenyl]propanamide
CID 1480272
(E)-4-[4-(dimethylamino)anilino]-1,1,1-trifluorobut-3-en-2-one
CID 1711910
(E)-1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one
CID 2187659
N-(4-{[(1E)-4,4-dimethyl-3-oxopent-1-en-1-yl]amino}phenyl)acetamide
CID 2190180
N-(4-{[(Z)-(2-oxocyclopentylidene)methyl]amino}phenyl)acetamide
CID 1968289
(3E)-1,1,1-trifluoro-4-(phenylamino)but-3-en-2-one
CID 5630271
2-methyl-N-[4-(propan-2-ylamino)phenyl]-2-propenamide
CID 319257
N-[4-(diethylamino)phenyl]-2-methylpropanamide
CID 732301
3-Anilino-4-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 44272405
(1E)-1-[(4-fluorophenyl)amino]-4,4-dimethylpent-1-en-3-one
CID 2188211
3-anilino-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 10849808
(z)-1,1,1-Trifluoro-4-phenylamino-3-buten-2-one
CID 2063625

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one?
The IUPAC name of 1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one (CID 889658) is 1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for 1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one is CN(C)c1ccc(NC=CC(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one?
The InChIKey is VLSZBFXLXHWWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-15(2,3)14(18)10-11-16-12-6-8-13(9-7-12)17(4)5/h6-11,16H,1-5H3.
What are the key properties of 1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one?
1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one has a molecular weight of 246.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)anilino]-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 889658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).