(E)-1-(methylamino)-1-phenylpent-1-en-3-one

C12H15NO — CID 121010171

IUPAC(E)-1-(methylamino)-1-phenylpent-1-en-3-one
SMILESCCC(=O)/C=C(/NC)c1ccccc1
InChIInChI=1S/C12H15NO/c1-3-11(14)9-12(13-2)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3/b12-9+
InChIKeyXQIGVHLAHGNPCR-FMIVXFBMSA-N
MW189.26 g/mol
LogP2.23
Rot. Bonds4

About (E)-1-(methylamino)-1-phenylpent-1-en-3-one

(E)-1-(methylamino)-1-phenylpent-1-en-3-one (PubChem CID 121010171) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (E)-1-(methylamino)-1-phenylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(methylamino)-1-phenylpent-1-en-3-one
PubChem CID121010171
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(E)-1-(methylamino)-1-phenylpent-1-en-3-one
SMILESCCC(=O)/C=C(/NC)c1ccccc1
InChIInChI=1S/C12H15NO/c1-3-11(14)9-12(13-2)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3/b12-9+
InChIKeyXQIGVHLAHGNPCR-FMIVXFBMSA-N
XLogP2.23
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 ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(methylamino)-1-phenylpent-1-en-3-one?
The IUPAC name of (E)-1-(methylamino)-1-phenylpent-1-en-3-one (CID 121010171) is (E)-1-(methylamino)-1-phenylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(methylamino)-1-phenylpent-1-en-3-one?
The canonical SMILES for (E)-1-(methylamino)-1-phenylpent-1-en-3-one is CCC(=O)/C=C(/NC)c1ccccc1.
What is the InChIKey of (E)-1-(methylamino)-1-phenylpent-1-en-3-one?
The InChIKey is XQIGVHLAHGNPCR-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-11(14)9-12(13-2)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3/b12-9+.
What are the key properties of (E)-1-(methylamino)-1-phenylpent-1-en-3-one?
(E)-1-(methylamino)-1-phenylpent-1-en-3-one has a molecular weight of 189.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(methylamino)-1-phenylpent-1-en-3-one is sourced from PubChem (CID 121010171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).