2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C19H20BrNO2 — CID 2977697

IUPAC2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCc3ccccc3C2)c(C)cc1Br
InChIInChI=1S/C19H20BrNO2/c1-13-10-18(14(2)9-17(13)20)23-12-19(22)21-8-7-15-5-3-4-6-16(15)11-21/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyKCKJOQFYTVGGOS-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.03
Rot. Bonds3

About 2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2977697) has the molecular formula C19H20BrNO2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2977697
Molecular FormulaC19H20BrNO2
Molecular Weight374.28 g/mol
Exact Mass373.07
IUPAC Name2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCc3ccccc3C2)c(C)cc1Br
InChIInChI=1S/C19H20BrNO2/c1-13-10-18(14(2)9-17(13)20)23-12-19(22)21-8-7-15-5-3-4-6-16(15)11-21/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyKCKJOQFYTVGGOS-UHFFFAOYSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.03
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-o-tolyloxy-ethanone
CID 801549
2-[2-(3-Methylphenoxy)propanoyl]-1,2,3,4-tetrahydroisoquinoline
CID 2977115
1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(3,5-dimethylphenoxy)ethanone
CID 3753005
4-{[(1-Bromo-2-naphthyl)oxy]acetyl}morpholine
CID 1010736
2-(4-bromo-3-methylphenoxy)-N-[(2-methoxyphenyl)methyl]acetamide
CID 1101341
2-[(2-Bromo-4-methylphenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 1370376
2-{4-bromo-2-[(propylamino)methyl]phenoxy}-N-(2-phenylethyl)acetamide
CID 7027059
N-benzyl-2-(4-bromo-3-methylphenoxy)-N-methylacetamide
CID 718175
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone
CID 879354
1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(2,5-dimethylphenoxy)ethanone
CID 1532848
2-[(1-Bromo-2-naphthalenyl)oxy]-1-(1-piperidinyl)ethanone
CID 675984

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2977697) is 2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cc1cc(OCC(=O)N2CCc3ccccc3C2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is KCKJOQFYTVGGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO2/c1-13-10-18(14(2)9-17(13)20)23-12-19(22)21-8-7-15-5-3-4-6-16(15)11-21/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 374.28 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2977697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).