(E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one

C14H17NO — CID 135043163

IUPAC(E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one
SMILESC=CCN(/C=C/C(C)=O)Cc1ccccc1
InChIInChI=1S/C14H17NO/c1-3-10-15(11-9-13(2)16)12-14-7-5-4-6-8-14/h3-9,11H,1,10,12H2,2H3/b11-9+
InChIKeyTYHFUQINBCJVRI-PKNBQFBNSA-N
MW215.30 g/mol
LogP2.78
Rot. Bonds6

About (E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one

(E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one (PubChem CID 135043163) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one
PubChem CID135043163
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one
SMILESC=CCN(/C=C/C(C)=O)Cc1ccccc1
InChIInChI=1S/C14H17NO/c1-3-10-15(11-9-13(2)16)12-14-7-5-4-6-8-14/h3-9,11H,1,10,12H2,2H3/b11-9+
InChIKeyTYHFUQINBCJVRI-PKNBQFBNSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-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)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one?
The IUPAC name of (E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one (CID 135043163) is (E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one.
What is the SMILES notation for (E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one?
The canonical SMILES for (E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one is C=CCN(/C=C/C(C)=O)Cc1ccccc1.
What is the InChIKey of (E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one?
The InChIKey is TYHFUQINBCJVRI-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-10-15(11-9-13(2)16)12-14-7-5-4-6-8-14/h3-9,11H,1,10,12H2,2H3/b11-9+.
What are the key properties of (E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one?
(E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one has a molecular weight of 215.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[benzyl(prop-2-enyl)amino]but-3-en-2-one is sourced from PubChem (CID 135043163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).