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

C14H19NO — CID 5197459

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H19NO/c1-14(2,3)13(16)15-9-8-11-6-4-5-7-12(11)10-15/h4-7H,8-10H2,1-3H3
InChIKeyHWSYMHFJGZIIOP-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.62
Rot. Bonds

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 5197459) 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)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
PubChem CID5197459
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H19NO/c1-14(2,3)13(16)15-9-8-11-6-4-5-7-12(11)10-15/h4-7H,8-10H2,1-3H3
InChIKeyHWSYMHFJGZIIOP-UHFFFAOYSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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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Related Compounds

2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959834
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(4-methylphenyl)propan-1-one;methanol
CID 143161512
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpentan-1-one
CID 60846487
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide
CID 108963943
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
CID 108963961
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide
CID 108957012
N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108915109

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one (CID 5197459) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is HWSYMHFJGZIIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-14(2,3)13(16)15-9-8-11-6-4-5-7-12(11)10-15/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 217.31 g/mol, XLogP of 2.62, 0 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)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 5197459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).