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

C13H18BrClN2O2 — CID 120988244

IUPAC2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCc2c(Br)cccc2C1.Cl
InChIInChI=1S/C13H17BrN2O2.ClH/c1-18-8-12(15)13(17)16-6-5-10-9(7-16)3-2-4-11(10)14;/h2-4,12H,5-8,15H2,1H3;1H
InChIKeyGJIUYIOSMDQCAZ-UHFFFAOYSA-N
MW349.66 g/mol
LogP1.73
Rot. Bonds3

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

2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride (PubChem CID 120988244) has the molecular formula C13H18BrClN2O2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
PubChem CID120988244
Molecular FormulaC13H18BrClN2O2
Molecular Weight349.66 g/mol
Exact Mass348.02
IUPAC Name2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCc2c(Br)cccc2C1.Cl
InChIInChI=1S/C13H17BrN2O2.ClH/c1-18-8-12(15)13(17)16-6-5-10-9(7-16)3-2-4-11(10)14;/h2-4,12H,5-8,15H2,1H3;1H
InChIKeyGJIUYIOSMDQCAZ-UHFFFAOYSA-N
XLogP1.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 119312746
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976
5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128960292
(2S)-2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119327932
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120983721
1,3-difluoropropan-2-yl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138619212
2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 106113689
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120629648
2-(2-amino-3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999397
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
2-amino-3-methoxy-1-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
CID 120993189
(1-aminocyclopentyl)-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119312752

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride (CID 120988244) is 2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride is COCC(N)C(=O)N1CCc2c(Br)cccc2C1.Cl.
What is the InChIKey of 2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride?
The InChIKey is GJIUYIOSMDQCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2.ClH/c1-18-8-12(15)13(17)16-6-5-10-9(7-16)3-2-4-11(10)14;/h2-4,12H,5-8,15H2,1H3;1H.
What are the key properties of 2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride?
2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride has a molecular weight of 349.66 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride is sourced from PubChem (CID 120988244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).