2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C20H23BrN2O2 — CID 112797124

IUPAC2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc(C(C)NCC(=O)N2CCc3ccccc3C2)cc1Br
InChIInChI=1S/C20H23BrN2O2/c1-14(16-7-8-19(25-2)18(21)11-16)22-12-20(24)23-10-9-15-5-3-4-6-17(15)13-23/h3-8,11,14,22H,9-10,12-13H2,1-2H3
InChIKeyUNEMICPHKVRSPY-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.69
Rot. Bonds5

About 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 112797124) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID112797124
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc(C(C)NCC(=O)N2CCc3ccccc3C2)cc1Br
InChIInChI=1S/C20H23BrN2O2/c1-14(16-7-8-19(25-2)18(21)11-16)22-12-20(24)23-10-9-15-5-3-4-6-17(15)13-23/h3-8,11,14,22H,9-10,12-13H2,1-2H3
InChIKeyUNEMICPHKVRSPY-UHFFFAOYSA-N
XLogP3.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
1-[2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]acetyl]imidazolidin-2-one
CID 9001576
(3-bromo-4-methoxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
CID 126204409
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598761
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(2-bromophenyl)acetamide
CID 112797136
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598297
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(2-phenylphenyl)acetamide
CID 112797150
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(3,4-dimethylphenyl)acetamide
CID 9001008
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
CID 7568942

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 112797124) is 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc(C(C)NCC(=O)N2CCc3ccccc3C2)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is UNEMICPHKVRSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-14(16-7-8-19(25-2)18(21)11-16)22-12-20(24)23-10-9-15-5-3-4-6-17(15)13-23/h3-8,11,14,22H,9-10,12-13H2,1-2H3.
What are the key properties of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 403.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 112797124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).