3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride

C13H17Cl3N2O — CID 119768733

IUPAC3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCc2c(ccc(Cl)c2Cl)C1.Cl
InChIInChI=1S/C13H16Cl2N2O.ClH/c1-8(16)6-12(18)17-5-4-10-9(7-17)2-3-11(14)13(10)15;/h2-3,8H,4-7,16H2,1H3;1H
InChIKeyOLCFWXONXPBSHX-UHFFFAOYSA-N
MW323.65 g/mol
LogP3.04
Rot. Bonds2

About 3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride

3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride (PubChem CID 119768733) has the molecular formula C13H17Cl3N2O and a molecular weight of 323.65 g/mol. Its IUPAC name is 3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
PubChem CID119768733
Molecular FormulaC13H17Cl3N2O
Molecular Weight323.65 g/mol
Exact Mass322.04
IUPAC Name3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCc2c(ccc(Cl)c2Cl)C1.Cl
InChIInChI=1S/C13H16Cl2N2O.ClH/c1-8(16)6-12(18)17-5-4-10-9(7-17)2-3-11(14)13(10)15;/h2-3,8H,4-7,16H2,1H3;1H
InChIKeyOLCFWXONXPBSHX-UHFFFAOYSA-N
XLogP3.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.65
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride with MolForge

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Related Compounds

3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976
4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120562485
1-[2-(3-aminobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119780214
3-amino-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678970
(2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one
CID 167839462
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120791636
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
CID 119769498
3-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119693122
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166615577
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride (CID 119768733) is 3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride is CC(N)CC(=O)N1CCc2c(ccc(Cl)c2Cl)C1.Cl.
What is the InChIKey of 3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride?
The InChIKey is OLCFWXONXPBSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O.ClH/c1-8(16)6-12(18)17-5-4-10-9(7-17)2-3-11(14)13(10)15;/h2-3,8H,4-7,16H2,1H3;1H.
What are the key properties of 3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride?
3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride has a molecular weight of 323.65 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119768733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).