2-amino-1-phenylhept-5-yn-3-one

C13H15NO — CID 116552422

IUPAC2-amino-1-phenylhept-5-yn-3-one
SMILESCC#CCC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-2-3-9-13(15)12(14)10-11-7-5-4-6-8-11/h4-8,12H,9-10,14H2,1H3
InChIKeyOUJNYANYTBSFPY-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.54
Rot. Bonds4

About 2-amino-1-phenylhept-5-yn-3-one

2-amino-1-phenylhept-5-yn-3-one (PubChem CID 116552422) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-amino-1-phenylhept-5-yn-3-one.

Molecular Properties

Compound Name2-amino-1-phenylhept-5-yn-3-one
PubChem CID116552422
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-amino-1-phenylhept-5-yn-3-one
SMILESCC#CCC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-2-3-9-13(15)12(14)10-11-7-5-4-6-8-11/h4-8,12H,9-10,14H2,1H3
InChIKeyOUJNYANYTBSFPY-UHFFFAOYSA-N
XLogP1.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.54
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

(2R)-2-amino-N-but-2-ynyl-3-phenylpropanamide
CID 104861124
3-amino-1,4-diphenylbutan-2-one
CID 20792391
(3S)-1,3-diamino-4-phenylbutan-2-one
CID 69216452
(2S)-2-amino-5-hydroxy-1-phenylpentan-3-one;ethane
CID 143599875
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
[(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid
CID 175759924
(2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid
CID 70519823
4-amino-5-phenylpentane-2,3-dione
CID 20504562
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540
potassium 2-amino-3-phenylpropanoate
CID 23692488

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-phenylhept-5-yn-3-one?
The IUPAC name of 2-amino-1-phenylhept-5-yn-3-one (CID 116552422) is 2-amino-1-phenylhept-5-yn-3-one.
What is the SMILES notation for 2-amino-1-phenylhept-5-yn-3-one?
The canonical SMILES for 2-amino-1-phenylhept-5-yn-3-one is CC#CCC(=O)C(N)Cc1ccccc1.
What is the InChIKey of 2-amino-1-phenylhept-5-yn-3-one?
The InChIKey is OUJNYANYTBSFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-2-3-9-13(15)12(14)10-11-7-5-4-6-8-11/h4-8,12H,9-10,14H2,1H3.
What are the key properties of 2-amino-1-phenylhept-5-yn-3-one?
2-amino-1-phenylhept-5-yn-3-one has a molecular weight of 201.27 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-phenylhept-5-yn-3-one is sourced from PubChem (CID 116552422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).