1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

C19H22N2O — CID 82256537

IUPAC1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESCCC(C(=O)c1ccc(N)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H22N2O/c1-2-18(19(22)15-7-9-17(20)10-8-15)21-12-11-14-5-3-4-6-16(14)13-21/h3-10,18H,2,11-13,20H2,1H3
InChIKeyVEGGRVQDLCJCAD-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.29
Rot. Bonds4

About 1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 82256537) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
PubChem CID82256537
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESCCC(C(=O)c1ccc(N)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H22N2O/c1-2-18(19(22)15-7-9-17(20)10-8-15)21-12-11-14-5-3-4-6-16(14)13-21/h3-10,18H,2,11-13,20H2,1H3
InChIKeyVEGGRVQDLCJCAD-UHFFFAOYSA-N
XLogP3.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
1-(4-aminophenyl)-2-(2,6-dimethylmorpholin-4-yl)butan-1-one
CID 82256543
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
2-(1,3-dihydroisoindol-2-yl)butanoic acid
CID 60727432
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide
CID 63153096
1-[1-(4-aminophenyl)-1-oxobutan-2-yl]piperidine-3-carboxylic acid
CID 82256522
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
1-(4-aminophenyl)-2-(2,6-dimethylpiperidin-1-yl)butan-1-one
CID 82256533
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzamide
CID 32923012
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide
CID 119583168
2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
CID 16641863
3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 86055539

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The IUPAC name of 1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 82256537) is 1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The canonical SMILES for 1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is CCC(C(=O)c1ccc(N)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The InChIKey is VEGGRVQDLCJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-2-18(19(22)15-7-9-17(20)10-8-15)21-12-11-14-5-3-4-6-16(14)13-21/h3-10,18H,2,11-13,20H2,1H3.
What are the key properties of 1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 294.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 82256537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).