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

C14H17NO — CID 2865089

IUPAC1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
SMILESCC(=O)CC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C14H17NO/c1-10(16)8-13-12-7-5-4-6-11(12)9-14(2,3)15-13/h4-7H,8-9H2,1-3H3
InChIKeyAHNUQRWUYILBFJ-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.79
Rot. Bonds2

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

1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one (PubChem CID 2865089) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
PubChem CID2865089
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
SMILESCC(=O)CC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C14H17NO/c1-10(16)8-13-12-7-5-4-6-11(12)9-14(2,3)15-13/h4-7H,8-9H2,1-3H3
InChIKeyAHNUQRWUYILBFJ-UHFFFAOYSA-N
XLogP2.79
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-3-phenylpropanamide
CID 3078422
1,3,3-Trimethyl-3,4-dihydroisoquinoline
CID 594161
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(3-methylbutyl)-, monohydrochloride
CID 2853486
2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl)-2-[(Z)-hydroxyimino]-acetamide
CID 135449505
6-phenyl-4,5-dihydro-3H-pyridin-2-one
CID 44276862
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(1-methylethyl)-, monohydrochloride
CID 3078419
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(phenylmethyl)-, monohydrochloride
CID 3078421
Isoquinoline, 3,4-dihydro-1,3,3-trimethyl-, hydriodide
CID 3078429
3,4-Dihydro-1-isoquinolineacetamide
CID 19269
2-(4'H-spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamide
CID 2928659
1-(4,4-Dimethyl-2,6-dioxocyclohexyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 14947009

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one?
The IUPAC name of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one (CID 2865089) is 1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one.
What is the SMILES notation for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one?
The canonical SMILES for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one is CC(=O)CC1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one?
The InChIKey is AHNUQRWUYILBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-10(16)8-13-12-7-5-4-6-11(12)9-14(2,3)15-13/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one?
1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one has a molecular weight of 215.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one is sourced from PubChem (CID 2865089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).