6-amino-1-phenylhept-1-yn-3-one

C13H15NO — CID 130646180

IUPAC6-amino-1-phenylhept-1-yn-3-one
SMILESCC(N)CCC(=O)C#Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-11(14)7-9-13(15)10-8-12-5-3-2-4-6-12/h2-6,11H,7,9,14H2,1H3
InChIKeyMAUCYHGASCBYAZ-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.73
Rot. Bonds3

About 6-amino-1-phenylhept-1-yn-3-one

6-amino-1-phenylhept-1-yn-3-one (PubChem CID 130646180) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 6-amino-1-phenylhept-1-yn-3-one.

Molecular Properties

Compound Name6-amino-1-phenylhept-1-yn-3-one
PubChem CID130646180
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name6-amino-1-phenylhept-1-yn-3-one
SMILESCC(N)CCC(=O)C#Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-11(14)7-9-13(15)10-8-12-5-3-2-4-6-12/h2-6,11H,7,9,14H2,1H3
InChIKeyMAUCYHGASCBYAZ-UHFFFAOYSA-N
XLogP1.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.73
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

5-methylsulfanyl-1-phenylpent-1-yn-3-one
CID 126972014
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
(2S)-6-phenylhex-5-yn-2-amine
CID 71351501
5-[2-[2-(3-oxo-5-phenylpent-4-ynoxy)ethoxy]ethoxy]-1-phenylpent-1-yn-3-one
CID 118147470
(2-oxo-4-phenylbut-3-ynyl) acetate
CID 146011375
4-hydroxy-1-phenylhept-1-yn-3-one
CID 130646354
4-methyl-1-phenylhex-1-yn-3-one
CID 130137135
N-(2-amino-3-hydroxybutyl)-3-phenylprop-2-ynamide
CID 64538951
4-amino-1-naphthalen-1-ylpentan-1-one
CID 116571827
4-amino-N-butyl-N-phenylpentanamide
CID 64585388
4-amino-N-phenylmethoxypentanamide
CID 64974762
5,5,5-trifluoro-1-phenylpent-1-yn-3-one
CID 130137128

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-phenylhept-1-yn-3-one?
The IUPAC name of 6-amino-1-phenylhept-1-yn-3-one (CID 130646180) is 6-amino-1-phenylhept-1-yn-3-one.
What is the SMILES notation for 6-amino-1-phenylhept-1-yn-3-one?
The canonical SMILES for 6-amino-1-phenylhept-1-yn-3-one is CC(N)CCC(=O)C#Cc1ccccc1.
What is the InChIKey of 6-amino-1-phenylhept-1-yn-3-one?
The InChIKey is MAUCYHGASCBYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-11(14)7-9-13(15)10-8-12-5-3-2-4-6-12/h2-6,11H,7,9,14H2,1H3.
What are the key properties of 6-amino-1-phenylhept-1-yn-3-one?
6-amino-1-phenylhept-1-yn-3-one has a molecular weight of 201.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-phenylhept-1-yn-3-one is sourced from PubChem (CID 130646180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).