(E)-1-anilino-2-methylpent-1-en-3-one

C12H15NO — CID 102121591

IUPAC(E)-1-anilino-2-methylpent-1-en-3-one
SMILESCCC(=O)/C(C)=C/Nc1ccccc1
InChIInChI=1S/C12H15NO/c1-3-12(14)10(2)9-13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3/b10-9+
InChIKeyTYYJVXRKRHTKRO-MDZDMXLPSA-N
MW189.26 g/mol
LogP2.98
Rot. Bonds4

About (E)-1-anilino-2-methylpent-1-en-3-one

(E)-1-anilino-2-methylpent-1-en-3-one (PubChem CID 102121591) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (E)-1-anilino-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-anilino-2-methylpent-1-en-3-one
PubChem CID102121591
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(E)-1-anilino-2-methylpent-1-en-3-one
SMILESCCC(=O)/C(C)=C/Nc1ccccc1
InChIInChI=1S/C12H15NO/c1-3-12(14)10(2)9-13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3/b10-9+
InChIKeyTYYJVXRKRHTKRO-MDZDMXLPSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-anilino-2-methylpent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-anilino-2-methylpent-1-en-3-one?
The IUPAC name of (E)-1-anilino-2-methylpent-1-en-3-one (CID 102121591) is (E)-1-anilino-2-methylpent-1-en-3-one.
What is the SMILES notation for (E)-1-anilino-2-methylpent-1-en-3-one?
The canonical SMILES for (E)-1-anilino-2-methylpent-1-en-3-one is CCC(=O)/C(C)=C/Nc1ccccc1.
What is the InChIKey of (E)-1-anilino-2-methylpent-1-en-3-one?
The InChIKey is TYYJVXRKRHTKRO-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-12(14)10(2)9-13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3/b10-9+.
What are the key properties of (E)-1-anilino-2-methylpent-1-en-3-one?
(E)-1-anilino-2-methylpent-1-en-3-one has a molecular weight of 189.26 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-anilino-2-methylpent-1-en-3-one is sourced from PubChem (CID 102121591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).