(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C19H21NO — CID 59934246

IUPAC(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCc3ccccc3C2C)cc1C
InChIInChI=1S/C19H21NO/c1-13-8-9-17(12-14(13)2)19(21)20-11-10-16-6-4-5-7-18(16)15(20)3/h4-9,12,15H,10-11H2,1-3H3
InChIKeyHMBFXODAGOEYDD-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.06
Rot. Bonds1

About (3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 59934246) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID59934246
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCc3ccccc3C2C)cc1C
InChIInChI=1S/C19H21NO/c1-13-8-9-17(12-14(13)2)19(21)20-11-10-16-6-4-5-7-18(16)15(20)3/h4-9,12,15H,10-11H2,1-3H3
InChIKeyHMBFXODAGOEYDD-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(aminomethyl)phenyl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119320591
furan-3-yl-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53194905
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 86954667
(1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 147262789
(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenyl]methanone
CID 122631396
2,3-dihydroindol-1-yl-(3,4-dimethylphenyl)methanone
CID 669367
furan-2-yl-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42710493
(5-cyclopropyl-6-methylpyridazin-3-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 146596366
1-methyl-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 174943551
4-(3,4-dimethylbenzoyl)-3-methylpiperazin-2-one
CID 63373754
(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2H-tetrazol-5-ylmethyl)phenyl]methanone
CID 166312922
(6-chloro-4-methoxypyrazolo[1,5-a]pyridin-2-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 68801742

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 59934246) is (3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1ccc(C(=O)N2CCc3ccccc3C2C)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is HMBFXODAGOEYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-13-8-9-17(12-14(13)2)19(21)20-11-10-16-6-4-5-7-18(16)15(20)3/h4-9,12,15H,10-11H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 279.38 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 59934246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).