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

C18H19BrN2O — CID 33163163

IUPAC2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc(NCC(=O)N2CCc3ccccc3C2)c(Br)c1
InChIInChI=1S/C18H19BrN2O/c1-13-6-7-17(16(19)10-13)20-11-18(22)21-9-8-14-4-2-3-5-15(14)12-21/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeySAGPTKBNGSIWNS-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.75
Rot. Bonds3

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

2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 33163163) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is 2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID33163163
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc(NCC(=O)N2CCc3ccccc3C2)c(Br)c1
InChIInChI=1S/C18H19BrN2O/c1-13-6-7-17(16(19)10-13)20-11-18(22)21-9-8-14-4-2-3-5-15(14)12-21/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeySAGPTKBNGSIWNS-UHFFFAOYSA-N
XLogP3.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 37253834
1-(4-acetylpiperazin-1-yl)-2-(2-bromo-4-methylanilino)ethanone
CID 33163268
2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 109000108
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55897405
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110370934
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2,5-dimethylanilino)ethanone
CID 37201756
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-3-oxopropanamide
CID 108945714
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 25345774

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 33163163) is 2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cc1ccc(NCC(=O)N2CCc3ccccc3C2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is SAGPTKBNGSIWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-13-6-7-17(16(19)10-13)20-11-18(22)21-9-8-14-4-2-3-5-15(14)12-21/h2-7,10,20H,8-9,11-12H2,1H3.
What are the key properties of 2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 359.27 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 33163163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).