3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride

C13H18BrClN2O — CID 119764976

IUPAC3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCc2c(Br)cccc2C1.Cl
InChIInChI=1S/C13H17BrN2O.ClH/c1-9(15)7-13(17)16-6-5-11-10(8-16)3-2-4-12(11)14;/h2-4,9H,5-8,15H2,1H3;1H
InChIKeyXUDFJFFTZIQXNV-UHFFFAOYSA-N
MW333.66 g/mol
LogP2.49
Rot. Bonds2

About 3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride

3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride (PubChem CID 119764976) has the molecular formula C13H18BrClN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is 3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
PubChem CID119764976
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCc2c(Br)cccc2C1.Cl
InChIInChI=1S/C13H17BrN2O.ClH/c1-9(15)7-13(17)16-6-5-11-10(8-16)3-2-4-12(11)14;/h2-4,9H,5-8,15H2,1H3;1H
InChIKeyXUDFJFFTZIQXNV-UHFFFAOYSA-N
XLogP2.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120988244
3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119768733
5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128960292
1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119780214
(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 119312746
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
(1-aminocyclopentyl)-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119312752
4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120562485
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119764964
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
CID 119769498
1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138619212
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride (CID 119764976) is 3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride is CC(N)CC(=O)N1CCc2c(Br)cccc2C1.Cl.
What is the InChIKey of 3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride?
The InChIKey is XUDFJFFTZIQXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O.ClH/c1-9(15)7-13(17)16-6-5-11-10(8-16)3-2-4-12(11)14;/h2-4,9H,5-8,15H2,1H3;1H.
What are the key properties of 3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride?
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride has a molecular weight of 333.66 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119764976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).