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

C19H21NO — CID 71661449

IUPAC4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one
SMILESCC(=O)CCC1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C19H21NO/c1-15(21)11-12-19-18-10-6-5-7-16(18)13-14-20(19)17-8-3-2-4-9-17/h2-10,19H,11-14H2,1H3
InChIKeyWOHJEUVEPWZYQK-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.16
Rot. Bonds4

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

4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one (PubChem CID 71661449) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one
PubChem CID71661449
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one
SMILESCC(=O)CCC1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C19H21NO/c1-15(21)11-12-19-18-10-6-5-7-16(18)13-14-20(19)17-8-3-2-4-9-17/h2-10,19H,11-14H2,1H3
InChIKeyWOHJEUVEPWZYQK-UHFFFAOYSA-N
XLogP4.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one?
The IUPAC name of 4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one (CID 71661449) is 4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one.
What is the SMILES notation for 4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one?
The canonical SMILES for 4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one is CC(=O)CCC1c2ccccc2CCN1c1ccccc1.
What is the InChIKey of 4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one?
The InChIKey is WOHJEUVEPWZYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-15(21)11-12-19-18-10-6-5-7-16(18)13-14-20(19)17-8-3-2-4-9-17/h2-10,19H,11-14H2,1H3.
What are the key properties of 4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one?
4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one has a molecular weight of 279.38 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-2-one is sourced from PubChem (CID 71661449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).