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

C21H23NO — CID 22290602

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C21H23NO/c1-4-17(20(23)15-10-6-5-7-11-15)19-18-13-9-8-12-16(18)14-21(2,3)22-19/h5-13,17H,4,14H2,1-3H3
InChIKeyBBAIBFFLJLEPHR-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.72
Rot. Bonds4

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

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one (PubChem CID 22290602) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
PubChem CID22290602
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C21H23NO/c1-4-17(20(23)15-10-6-5-7-11-15)19-18-13-9-8-12-16(18)14-21(2,3)22-19/h5-13,17H,4,14H2,1-3H3
InChIKeyBBAIBFFLJLEPHR-UHFFFAOYSA-N
XLogP4.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate
CID 7453181
(1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
CID 7000503
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile
CID 7322704
3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide
CID 7319125
2-[2-(4-acetylphenyl)hydrazinyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 90994480
2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90931278
1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91422686
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone
CID 90817463
2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91607505
2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one
CID 11977372
3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline
CID 711936
(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 6947421

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one (CID 22290602) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one is CCC(C(=O)c1ccccc1)C1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one?
The InChIKey is BBAIBFFLJLEPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-4-17(20(23)15-10-6-5-7-11-15)19-18-13-9-8-12-16(18)14-21(2,3)22-19/h5-13,17H,4,14H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one has a molecular weight of 305.42 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 22290602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).