2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride

C18H21ClN2O — CID 120666503

IUPAC2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C18H20N2O.ClH/c1-13-6-8-15(9-7-13)17(19)18(21)20-11-10-14-4-2-3-5-16(14)12-20;/h2-9,17H,10-12,19H2,1H3;1H
InChIKeyJIEVQIQTTCKWHQ-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.00
Rot. Bonds2

About 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride

2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride (PubChem CID 120666503) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride
PubChem CID120666503
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C18H20N2O.ClH/c1-13-6-8-15(9-7-13)17(19)18(21)20-11-10-14-4-2-3-5-16(14)12-20;/h2-9,17H,10-12,19H2,1H3;1H
InChIKeyJIEVQIQTTCKWHQ-UHFFFAOYSA-N
XLogP3.00
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride
CID 86784325
2-amino-1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;dihydrochloride
CID 120669812
2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
CID 106151029
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578775
2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668250
(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 129229113
2-amino-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120667526
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106151021
2-amino-2-(4-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 167814571
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 17457450
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
2-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 757446

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride (CID 120666503) is 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride is Cc1ccc(C(N)C(=O)N2CCc3ccccc3C2)cc1.Cl.
What is the InChIKey of 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride?
The InChIKey is JIEVQIQTTCKWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O.ClH/c1-13-6-8-15(9-7-13)17(19)18(21)20-11-10-14-4-2-3-5-16(14)12-20;/h2-9,17H,10-12,19H2,1H3;1H.
What are the key properties of 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride?
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride has a molecular weight of 316.83 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride is sourced from PubChem (CID 120666503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).