(E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one

C15H21NO — CID 126113506

IUPAC(E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one
SMILESCCc1ccccc1N/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C15H21NO/c1-5-12-8-6-7-9-13(12)16-11-10-14(17)15(2,3)4/h6-11,16H,5H2,1-4H3/b11-10+
InChIKeyQRAULWDLDSXRGL-ZHACJKMWSA-N
MW231.34 g/mol
LogP3.79
Rot. Bonds4

About (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one

(E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one (PubChem CID 126113506) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one
PubChem CID126113506
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one
SMILESCCc1ccccc1N/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C15H21NO/c1-5-12-8-6-7-9-13(12)16-11-10-14(17)15(2,3)4/h6-11,16H,5H2,1-4H3/b11-10+
InChIKeyQRAULWDLDSXRGL-ZHACJKMWSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-tert-butyl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108837878
N-(2-ethylphenyl)methanethioamide
CID 21063997
N,N'-bis(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968190
N-(2-ethylphenyl)-2-methyl-2-phenylpropanamide
CID 8839434
(E)-3-[2-(2-methoxyethyl)anilino]prop-2-enoic acid
CID 103268817
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
N'-(2-ethylphenyl)but-2-enediamide
CID 131854117
ethyl 2-(2-ethylanilino)acetate
CID 28583397
3-(4-tert-butylphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 3637255
2-(2-ethylanilino)-2-methylpentanoic acid
CID 114992150
N-(2-ethylphenyl)-2-methylprop-2-enamide
CID 54544779
3-(2-ethylanilino)-2,2-dimethylpropan-1-ol
CID 81414834

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one (CID 126113506) is (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one is CCc1ccccc1N/C=C/C(=O)C(C)(C)C.
What is the InChIKey of (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one?
The InChIKey is QRAULWDLDSXRGL-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H21NO/c1-5-12-8-6-7-9-13(12)16-11-10-14(17)15(2,3)4/h6-11,16H,5H2,1-4H3/b11-10+.
What are the key properties of (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one?
(E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one has a molecular weight of 231.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 126113506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).