1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one

C18H19NO — CID 116595996

IUPAC1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one
SMILESNCc1ccccc1CC(=O)CC1Cc2ccccc21
InChIInChI=1S/C18H19NO/c19-12-15-7-2-1-5-13(15)10-17(20)11-16-9-14-6-3-4-8-18(14)16/h1-8,16H,9-12,19H2
InChIKeyPGHGEZXMMBIEEZ-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.99
Rot. Bonds5

About 1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one

1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one (PubChem CID 116595996) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one
PubChem CID116595996
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one
SMILESNCc1ccccc1CC(=O)CC1Cc2ccccc21
InChIInChI=1S/C18H19NO/c19-12-15-7-2-1-5-13(15)10-17(20)11-16-9-14-6-3-4-8-18(14)16/h1-8,16H,9-12,19H2
InChIKeyPGHGEZXMMBIEEZ-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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-pyridin-2-ylpropan-2-one
CID 66417796
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one
CID 66417603
4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one
CID 116553051
1-[2-(aminomethyl)phenyl]-3-cyclohexylpropan-2-one
CID 116596015
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(propylamino)propan-2-one
CID 116562836
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)-4-pyridin-4-ylbutan-2-one
CID 105112292
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one
CID 105112362
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one (CID 116595996) is 1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one is NCc1ccccc1CC(=O)CC1Cc2ccccc21.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one?
The InChIKey is PGHGEZXMMBIEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c19-12-15-7-2-1-5-13(15)10-17(20)11-16-9-14-6-3-4-8-18(14)16/h1-8,16H,9-12,19H2.
What are the key properties of 1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one?
1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one has a molecular weight of 265.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one is sourced from PubChem (CID 116595996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).