1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one

C13H15NO — CID 116613135

IUPAC1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one
SMILESC#CCC(=O)c1ccccc1CCNC
InChIInChI=1S/C13H15NO/c1-3-6-13(15)12-8-5-4-7-11(12)9-10-14-2/h1,4-5,7-8,14H,6,9-10H2,2H3
InChIKeyHDRWAITWPRIJJM-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.65
Rot. Bonds5

About 1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one

1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one (PubChem CID 116613135) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one.

Molecular Properties

Compound Name1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one
PubChem CID116613135
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one
SMILESC#CCC(=O)c1ccccc1CCNC
InChIInChI=1S/C13H15NO/c1-3-6-13(15)12-8-5-4-7-11(12)9-10-14-2/h1,4-5,7-8,14H,6,9-10H2,2H3
InChIKeyHDRWAITWPRIJJM-UHFFFAOYSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-1-[2-[2-(methylamino)ethyl]phenyl]ethanone
CID 116613287
2-[2-(methylamino)ethyl]-N-pent-4-ynylbenzamide
CID 114160142
2-[2-(methylamino)ethyl]benzamide
CID 69094527
3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613183
2-[2-(methylamino)ethyl]benzohydrazide
CID 104547939
2,2-dimethyl-1-[2-[2-(methylamino)ethyl]phenyl]propan-1-one
CID 116613271
N,N-diethyl-2-[2-(methylamino)ethyl]benzamide
CID 104547231
2-(4-fluorophenyl)-1-[2-[2-(methylamino)ethyl]phenyl]ethanone
CID 116613196
N-methyl-N,2-bis[2-(methylamino)ethyl]benzamide
CID 104547950
2-(2,5-dimethylphenyl)-1-[2-[2-(methylamino)ethyl]phenyl]ethanone
CID 116613314
N-methoxy-N-methyl-2-[2-(methylamino)ethyl]benzamide
CID 104547715
2-methyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613172

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one?
The IUPAC name of 1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one (CID 116613135) is 1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one.
What is the SMILES notation for 1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one?
The canonical SMILES for 1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one is C#CCC(=O)c1ccccc1CCNC.
What is the InChIKey of 1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one?
The InChIKey is HDRWAITWPRIJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-3-6-13(15)12-8-5-4-7-11(12)9-10-14-2/h1,4-5,7-8,14H,6,9-10H2,2H3.
What are the key properties of 1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one?
1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one has a molecular weight of 201.27 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one is sourced from PubChem (CID 116613135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).