2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C18H18BrNO2 — CID 1370376

IUPAC2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCc3ccccc3C2)c(Br)c1
InChIInChI=1S/C18H18BrNO2/c1-13-6-7-17(16(19)10-13)22-12-18(21)20-9-8-14-4-2-3-5-15(14)11-20/h2-7,10H,8-9,11-12H2,1H3
InChIKeyMEZZMGNDNKMPCI-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.72
Rot. Bonds3

About 2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 1370376) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID1370376
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCc3ccccc3C2)c(Br)c1
InChIInChI=1S/C18H18BrNO2/c1-13-6-7-17(16(19)10-13)22-12-18(21)20-9-8-14-4-2-3-5-15(14)11-20/h2-7,10H,8-9,11-12H2,1H3
InChIKeyMEZZMGNDNKMPCI-UHFFFAOYSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 744764
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 798572
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-o-tolyloxy-ethanone
CID 801549
2-[2-(3-Methylphenoxy)propanoyl]-1,2,3,4-tetrahydroisoquinoline
CID 2977115
1-[6-Bromo-1-(2,2-diphenyl-ethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-ethanone
CID 11178762
1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(3,5-dimethylphenoxy)ethanone
CID 3753005
2-(2-Bromo-4-methylphenoxy)-1-(piperidin-1-yl)ethanone
CID 795328
2-(2-Bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 868012
4-{[(1-Bromo-2-naphthyl)oxy]acetyl}morpholine
CID 1010736
1-[(2-Bromo-4-isopropylphenoxy)acetyl]-4-methylpiperazine
CID 1318258
1-(1-Azepanyl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone
CID 1319018
2-[(4-Bromo-2,5-dimethylphenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 2977697

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 1370376) is 2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is MEZZMGNDNKMPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-13-6-7-17(16(19)10-13)22-12-18(21)20-9-8-14-4-2-3-5-15(14)11-20/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 360.25 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 1370376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).