(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone

C18H19NO — CID 116609315

IUPAC(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESCc1ccc(C(=O)c2ccc3c(c2)CNCC3)cc1C
InChIInChI=1S/C18H19NO/c1-12-3-4-15(9-13(12)2)18(20)16-6-5-14-7-8-19-11-17(14)10-16/h3-6,9-10,19H,7-8,11H2,1-2H3
InChIKeyXZINCXLSHNAULB-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.18
Rot. Bonds2

About (3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone

(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone (PubChem CID 116609315) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
PubChem CID116609315
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESCc1ccc(C(=O)c2ccc3c(c2)CNCC3)cc1C
InChIInChI=1S/C18H19NO/c1-12-3-4-15(9-13(12)2)18(20)16-6-5-14-7-8-19-11-17(14)10-16/h3-6,9-10,19H,7-8,11H2,1-2H3
InChIKeyXZINCXLSHNAULB-UHFFFAOYSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluoro-4,6-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 106883144
(3-methoxyphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609310
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 121334078
2-(2,6-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609302
(2,5-dichlorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609316
2,3-dihydro-1H-isoindol-5-yl-(5-methylthiophen-3-yl)methanone
CID 116613125
2-(3,5-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609213
(4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609424
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840
2,3-dihydro-1H-isoindol-5-yl-(2-methylphenyl)methanone
CID 116613082
carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 91560040

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The IUPAC name of (3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone (CID 116609315) is (3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The canonical SMILES for (3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is Cc1ccc(C(=O)c2ccc3c(c2)CNCC3)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The InChIKey is XZINCXLSHNAULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-12-3-4-15(9-13(12)2)18(20)16-6-5-14-7-8-19-11-17(14)10-16/h3-6,9-10,19H,7-8,11H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone has a molecular weight of 265.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is sourced from PubChem (CID 116609315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).