2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

C19H21NO — CID 104501218

IUPAC2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccccc3C2=O)c(C)c1
InChIInChI=1S/C19H21NO/c1-13-10-14(2)18(15(3)11-13)12-20-9-8-16-6-4-5-7-17(16)19(20)21/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyRJBKAFIKURLCGC-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.81
Rot. Bonds2

About 2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104501218) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104501218
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccccc3C2=O)c(C)c1
InChIInChI=1S/C19H21NO/c1-13-10-14(2)18(15(3)11-13)12-20-9-8-16-6-4-5-7-17(16)19(20)21/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyRJBKAFIKURLCGC-UHFFFAOYSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501216
2-benzyl-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318227
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501306
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525317
propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one
CID 91165098
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 166912638
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-3,4-dihydroisoquinolin-1-one
CID 90246224

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 104501218) is 2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3ccccc3C2=O)c(C)c1.
What is the InChIKey of 2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is RJBKAFIKURLCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-13-10-14(2)18(15(3)11-13)12-20-9-8-16-6-4-5-7-17(16)19(20)21/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of 2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 279.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104501218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).