4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one

C18H19NO — CID 116553051

IUPAC4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one
SMILESNC(CC(=O)CC1Cc2ccccc21)c1ccccc1
InChIInChI=1S/C18H19NO/c19-18(13-6-2-1-3-7-13)12-16(20)11-15-10-14-8-4-5-9-17(14)15/h1-9,15,18H,10-12,19H2
InChIKeyIPWWFKFTEJZSGK-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.38
Rot. Bonds5

About 4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one

4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one (PubChem CID 116553051) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one
PubChem CID116553051
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one
SMILESNC(CC(=O)CC1Cc2ccccc21)c1ccccc1
InChIInChI=1S/C18H19NO/c19-18(13-6-2-1-3-7-13)12-16(20)11-15-10-14-8-4-5-9-17(14)15/h1-9,15,18H,10-12,19H2
InChIKeyIPWWFKFTEJZSGK-UHFFFAOYSA-N
XLogP3.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one
CID 116595996
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid
CID 66419315
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(propylamino)propan-2-one
CID 116562836
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one
CID 66417603
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 66417221
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxypropan-2-one
CID 66416837
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one
CID 66417796
3-amino-1-cyclopropyl-3-phenylpropan-1-one
CID 116553143

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one?
The IUPAC name of 4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one (CID 116553051) is 4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one.
What is the SMILES notation for 4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one?
The canonical SMILES for 4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one is NC(CC(=O)CC1Cc2ccccc21)c1ccccc1.
What is the InChIKey of 4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one?
The InChIKey is IPWWFKFTEJZSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c19-18(13-6-2-1-3-7-13)12-16(20)11-15-10-14-8-4-5-9-17(14)15/h1-9,15,18H,10-12,19H2.
What are the key properties of 4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one?
4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one has a molecular weight of 265.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one is sourced from PubChem (CID 116553051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).