2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H27N3O — CID 54409754

IUPAC2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESNc1ccccc1CC(=O)N1CCc2ccccc2C1CN1CCCC1
InChIInChI=1S/C22H27N3O/c23-20-10-4-2-8-18(20)15-22(26)25-14-11-17-7-1-3-9-19(17)21(25)16-24-12-5-6-13-24/h1-4,7-10,21H,5-6,11-16,23H2
InChIKeyVTGVFOPAIJVXRD-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.03
Rot. Bonds4

About 2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 54409754) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID54409754
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESNc1ccccc1CC(=O)N1CCc2ccccc2C1CN1CCCC1
InChIInChI=1S/C22H27N3O/c23-20-10-4-2-8-18(20)15-22(26)25-14-11-17-7-1-3-9-19(17)21(25)16-24-12-5-6-13-24/h1-4,7-10,21H,5-6,11-16,23H2
InChIKeyVTGVFOPAIJVXRD-UHFFFAOYSA-N
XLogP3.03
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.03
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

2-(1-benzothiophen-4-yl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
CID 14726045
2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide
CID 57109114
1-[(1S)-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 10069687
2,2-bis(4-fluorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 19440016
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone
CID 126797716
2-(2-aminophenyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63154719
1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899
2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 126799114
2-(2-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204617
3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120612623
1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57142591
[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone
CID 167906369

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 54409754) is 2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is Nc1ccccc1CC(=O)N1CCc2ccccc2C1CN1CCCC1.
What is the InChIKey of 2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is VTGVFOPAIJVXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c23-20-10-4-2-8-18(20)15-22(26)25-14-11-17-7-1-3-9-19(17)21(25)16-24-12-5-6-13-24/h1-4,7-10,21H,5-6,11-16,23H2.
What are the key properties of 2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 349.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 54409754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).