4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one

C19H21NO — CID 43229249

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one
SMILESO=C(CCCN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C19H21NO/c21-19(17-8-2-1-3-9-17)11-6-13-20-14-12-16-7-4-5-10-18(16)15-20/h1-5,7-10H,6,11-15H2
InChIKeyKAHXPONUPROIRS-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.71
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one

4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one (PubChem CID 43229249) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one
PubChem CID43229249
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one
SMILESO=C(CCCN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C19H21NO/c21-19(17-8-2-1-3-9-17)11-6-13-20-14-12-16-7-4-5-10-18(16)15-20/h1-5,7-10H,6,11-15H2
InChIKeyKAHXPONUPROIRS-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one (CID 43229249) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one is O=C(CCCN1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one?
The InChIKey is KAHXPONUPROIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c21-19(17-8-2-1-3-9-17)11-6-13-20-14-12-16-7-4-5-10-18(16)15-20/h1-5,7-10H,6,11-15H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one has a molecular weight of 279.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 43229249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).