2-(4-aminophenyl)oct-7-yn-4-one

C14H17NO — CID 116612816

IUPAC2-(4-aminophenyl)oct-7-yn-4-one
SMILESC#CCCC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C14H17NO/c1-3-4-5-14(16)10-11(2)12-6-8-13(15)9-7-12/h1,6-9,11H,4-5,10,15H2,2H3
InChIKeyWGPZNAYUQFLDMO-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.74
Rot. Bonds5

About 2-(4-aminophenyl)oct-7-yn-4-one

2-(4-aminophenyl)oct-7-yn-4-one (PubChem CID 116612816) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-(4-aminophenyl)oct-7-yn-4-one.

Molecular Properties

Compound Name2-(4-aminophenyl)oct-7-yn-4-one
PubChem CID116612816
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name2-(4-aminophenyl)oct-7-yn-4-one
SMILESC#CCCC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C14H17NO/c1-3-4-5-14(16)10-11(2)12-6-8-13(15)9-7-12/h1,6-9,11H,4-5,10,15H2,2H3
InChIKeyWGPZNAYUQFLDMO-UHFFFAOYSA-N
XLogP2.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-N-hex-5-ynylbutanamide
CID 106213111
3-(4-aminophenyl)-N-propyl-N-prop-2-ynylbutanamide
CID 104502911
4-(4-aminophenyl)-1-(2,3-dichlorophenyl)pentan-2-one
CID 107311478
3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide
CID 114161325
3-(4-aminophenyl)-1-cyclopentylbutan-1-one
CID 116612653
4-(4-aminophenyl)-1-(2,6-difluorophenyl)pentan-2-one
CID 114935521
4-(4-aminophenyl)-1-thiophen-2-ylpentan-2-one
CID 116612699
2-(4-hydroxyphenyl)heptan-4-one
CID 141316463
3-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 116612692
3-(4-aminophenyl)-N,N-dipropylbutanamide
CID 104501970
2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid
CID 104502627
4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116612829

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)oct-7-yn-4-one?
The IUPAC name of 2-(4-aminophenyl)oct-7-yn-4-one (CID 116612816) is 2-(4-aminophenyl)oct-7-yn-4-one.
What is the SMILES notation for 2-(4-aminophenyl)oct-7-yn-4-one?
The canonical SMILES for 2-(4-aminophenyl)oct-7-yn-4-one is C#CCCC(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)oct-7-yn-4-one?
The InChIKey is WGPZNAYUQFLDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-4-5-14(16)10-11(2)12-6-8-13(15)9-7-12/h1,6-9,11H,4-5,10,15H2,2H3.
What are the key properties of 2-(4-aminophenyl)oct-7-yn-4-one?
2-(4-aminophenyl)oct-7-yn-4-one has a molecular weight of 215.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)oct-7-yn-4-one is sourced from PubChem (CID 116612816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).