(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one

C12H15NO — CID 736580

IUPAC(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C12H15NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h4-9H,1-3H3/b5-4+
InChIKeyIAMOQOMGCKCSEJ-SNAWJCMRSA-N
MW189.26 g/mol
LogP2.35
Rot. Bonds3

About (E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one

(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one (PubChem CID 736580) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one
PubChem CID736580
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C12H15NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h4-9H,1-3H3/b5-4+
InChIKeyIAMOQOMGCKCSEJ-SNAWJCMRSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one (CID 736580) is (E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one?
The InChIKey is IAMOQOMGCKCSEJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h4-9H,1-3H3/b5-4+.
What are the key properties of (E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one?
(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one has a molecular weight of 189.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one is sourced from PubChem (CID 736580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).