1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one

C14H19NO2 — CID 142480222

IUPAC1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one
SMILESCC1(C)CN(C(=O)CCO)Cc2ccccc21
InChIInChI=1S/C14H19NO2/c1-14(2)10-15(13(17)7-8-16)9-11-5-3-4-6-12(11)14/h3-6,16H,7-10H2,1-2H3
InChIKeyYWMSLRKEPRLPRK-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.69
Rot. Bonds2

About 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one

1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one (PubChem CID 142480222) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one
PubChem CID142480222
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one
SMILESCC1(C)CN(C(=O)CCO)Cc2ccccc21
InChIInChI=1S/C14H19NO2/c1-14(2)10-15(13(17)7-8-16)9-11-5-3-4-6-12(11)14/h3-6,16H,7-10H2,1-2H3
InChIKeyYWMSLRKEPRLPRK-UHFFFAOYSA-N
XLogP1.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 143581392
1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
CID 154834759
2-amino-1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)propan-1-one
CID 83626790
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 166408913
(5-bromofuran-2-yl)-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone
CID 110750128
ethane;2-hydroxy-1-(4,4,7-trimethyl-1,3-dihydroisoquinolin-2-yl)ethanone
CID 142557246
N-[3-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)phenyl]acetamide
CID 110750127
4-[(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023627
2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone
CID 166408836
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
2-(1,2-dimethyl-3H-isoindol-1-yl)ethanol
CID 86069695

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one?
The IUPAC name of 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one (CID 142480222) is 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one.
What is the SMILES notation for 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one?
The canonical SMILES for 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one is CC1(C)CN(C(=O)CCO)Cc2ccccc21.
What is the InChIKey of 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one?
The InChIKey is YWMSLRKEPRLPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2)10-15(13(17)7-8-16)9-11-5-3-4-6-12(11)14/h3-6,16H,7-10H2,1-2H3.
What are the key properties of 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one?
1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one has a molecular weight of 233.31 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one is sourced from PubChem (CID 142480222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).