2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride

C19H23ClN2O4 — CID 119694097

IUPAC2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
SMILESCOc1ccc(OC)c2c1CN(C(=O)Cc1ccc(N)cc1)CC2O.Cl
InChIInChI=1S/C19H22N2O4.ClH/c1-24-16-7-8-17(25-2)19-14(16)10-21(11-15(19)22)18(23)9-12-3-5-13(20)6-4-12;/h3-8,15,22H,9-11,20H2,1-2H3;1H
InChIKeyKZBGCCXBJTYKGF-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.33
Rot. Bonds4

About 2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride

2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride (PubChem CID 119694097) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
PubChem CID119694097
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Name2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
SMILESCOc1ccc(OC)c2c1CN(C(=O)Cc1ccc(N)cc1)CC2O.Cl
InChIInChI=1S/C19H22N2O4.ClH/c1-24-16-7-8-17(25-2)19-14(16)10-21(11-15(19)22)18(23)9-12-3-5-13(20)6-4-12;/h3-8,15,22H,9-11,20H2,1-2H3;1H
InChIKeyKZBGCCXBJTYKGF-UHFFFAOYSA-N
XLogP2.33
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119694098
(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119694107
3-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119273694
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120559396
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
CID 119694138
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 119273712
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one
CID 119694134
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone;hydrochloride
CID 119273685
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119694123
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86912836
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 86912129
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112797586

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride (CID 119694097) is 2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride is COc1ccc(OC)c2c1CN(C(=O)Cc1ccc(N)cc1)CC2O.Cl.
What is the InChIKey of 2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
The InChIKey is KZBGCCXBJTYKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4.ClH/c1-24-16-7-8-17(25-2)19-14(16)10-21(11-15(19)22)18(23)9-12-3-5-13(20)6-4-12;/h3-8,15,22H,9-11,20H2,1-2H3;1H.
What are the key properties of 2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride?
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride has a molecular weight of 378.86 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 119694097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).