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

C14H19NO — CID 2904069

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H19NO/c1-11(2)9-14(16)15-8-7-12-5-3-4-6-13(12)10-15/h3-6,11H,7-10H2,1-2H3
InChIKeyVGWITQDBYCSWJP-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.62
Rot. Bonds2

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one (PubChem CID 2904069) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
PubChem CID2904069
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H19NO/c1-11(2)9-14(16)15-8-7-12-5-3-4-6-13(12)10-15/h3-6,11H,7-10H2,1-2H3
InChIKeyVGWITQDBYCSWJP-UHFFFAOYSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one (CID 2904069) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one is CC(C)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
The InChIKey is VGWITQDBYCSWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-11(2)9-14(16)15-8-7-12-5-3-4-6-13(12)10-15/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one has a molecular weight of 217.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 2904069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).