(E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one

C14H15NO — CID 116605716

IUPAC(E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one
SMILESC#CCCCC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H15NO/c1-2-3-4-5-14(16)11-8-12-6-9-13(15)10-7-12/h1,6-11H,3-5,15H2/b11-8+
InChIKeyXRDNTQJDPLWLOS-DHZHZOJOSA-N
MW213.28 g/mol
LogP2.65
Rot. Bonds5

About (E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one

(E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one (PubChem CID 116605716) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one
PubChem CID116605716
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name(E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one
SMILESC#CCCCC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H15NO/c1-2-3-4-5-14(16)11-8-12-6-9-13(15)10-7-12/h1,6-11H,3-5,15H2/b11-8+
InChIKeyXRDNTQJDPLWLOS-DHZHZOJOSA-N
XLogP2.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one
CID 134959785
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
2-(4-aminophenyl)-N-hex-5-ynylacetamide
CID 106208123
(E)-9-amino-1-phenylnon-1-en-3-one
CID 140555712
(E)-N-hydroxy-8-(4-methylphenyl)-6-oxooct-7-enamide
CID 58248631
(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide
CID 115342781
1-(5-amino-2-bromophenyl)hex-5-yn-1-one
CID 116602831
1-(4-fluorophenyl)-6-nitrohex-1-en-3-one
CID 67802162
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
(E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione
CID 58248588
(1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione
CID 101384483

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one?
The IUPAC name of (E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one (CID 116605716) is (E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one?
The canonical SMILES for (E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one is C#CCCCC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one?
The InChIKey is XRDNTQJDPLWLOS-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H15NO/c1-2-3-4-5-14(16)11-8-12-6-9-13(15)10-7-12/h1,6-11H,3-5,15H2/b11-8+.
What are the key properties of (E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one?
(E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one has a molecular weight of 213.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)oct-1-en-7-yn-3-one is sourced from PubChem (CID 116605716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).