4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one

C14H19ClN2O — CID 120562485

IUPAC4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
SMILESCC(N)CCC(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C14H19ClN2O/c1-10(16)5-6-14(18)17-8-7-12-11(9-17)3-2-4-13(12)15/h2-4,10H,5-9,16H2,1H3
InChIKeyIEAVBQVSBFLLCC-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.35
Rot. Bonds3

About 4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one

4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one (PubChem CID 120562485) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one.

Molecular Properties

Compound Name4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
PubChem CID120562485
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
SMILESCC(N)CCC(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C14H19ClN2O/c1-10(16)5-6-14(18)17-8-7-12-11(9-17)3-2-4-13(12)15/h2-4,10H,5-9,16H2,1H3
InChIKeyIEAVBQVSBFLLCC-UHFFFAOYSA-N
XLogP2.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166615577
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone
CID 119779119
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976
3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119768733
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 91783558
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 110456895
4-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120559709
4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
CID 120559364
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149
4-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 106314057

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The IUPAC name of 4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one (CID 120562485) is 4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one.
What is the SMILES notation for 4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The canonical SMILES for 4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one is CC(N)CCC(=O)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of 4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The InChIKey is IEAVBQVSBFLLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-10(16)5-6-14(18)17-8-7-12-11(9-17)3-2-4-13(12)15/h2-4,10H,5-9,16H2,1H3.
What are the key properties of 4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one has a molecular weight of 266.77 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one is sourced from PubChem (CID 120562485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).