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

C14H19NO — CID 116549000

IUPAC3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
SMILESCC(C)C(N)C(=O)CC1Cc2ccccc21
InChIInChI=1S/C14H19NO/c1-9(2)14(15)13(16)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,14H,7-8,15H2,1-2H3
InChIKeySGHOWABJTRNVPS-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.27
Rot. Bonds4

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

3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one (PubChem CID 116549000) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
PubChem CID116549000
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
SMILESCC(C)C(N)C(=O)CC1Cc2ccccc21
InChIInChI=1S/C14H19NO/c1-9(2)14(15)13(16)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,14H,7-8,15H2,1-2H3
InChIKeySGHOWABJTRNVPS-UHFFFAOYSA-N
XLogP2.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 116680722
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one
CID 116707484
4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one
CID 116553051
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-3-methylbutan-2-one
CID 79197153
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800
(2S)-2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanamide
CID 79024332
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 66417221
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one?
The IUPAC name of 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one (CID 116549000) is 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one.
What is the SMILES notation for 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one?
The canonical SMILES for 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one is CC(C)C(N)C(=O)CC1Cc2ccccc21.
What is the InChIKey of 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one?
The InChIKey is SGHOWABJTRNVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-9(2)14(15)13(16)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,14H,7-8,15H2,1-2H3.
What are the key properties of 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one?
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one has a molecular weight of 217.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one is sourced from PubChem (CID 116549000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).