3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C18H20N2O2 — CID 120609319

IUPAC3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C18H20N2O2/c19-17-4-2-1-3-14(17)6-8-18(22)20-10-9-13-5-7-16(21)11-15(13)12-20/h1-5,7,11,21H,6,8-10,12,19H2
InChIKeyBMKQREVXGZNUBO-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.49
Rot. Bonds3

About 3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 120609319) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID120609319
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C18H20N2O2/c19-17-4-2-1-3-14(17)6-8-18(22)20-10-9-13-5-7-16(21)11-15(13)12-20/h1-5,7,11,21H,6,8-10,12,19H2
InChIKeyBMKQREVXGZNUBO-UHFFFAOYSA-N
XLogP2.49
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 54876383
2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632522
2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid
CID 120550145
(3-amino-2-chlorophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115930372
1-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 154841457
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-4-ylpropan-1-one
CID 62211445
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
2-(2-aminophenyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63154719
(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 60962963
2-[3-(furan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110310919
1-[2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carboxamide
CID 47061374

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 120609319) is 3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is Nc1ccccc1CCC(=O)N1CCc2ccc(O)cc2C1.
What is the InChIKey of 3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is BMKQREVXGZNUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c19-17-4-2-1-3-14(17)6-8-18(22)20-10-9-13-5-7-16(21)11-15(13)12-20/h1-5,7,11,21H,6,8-10,12,19H2.
What are the key properties of 3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 296.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 120609319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).