2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile

C19H19N3O — CID 109024518

IUPAC2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
SMILESN#Cc1ccccc1NCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19N3O/c20-13-16-6-3-4-8-18(16)21-11-9-19(23)22-12-10-15-5-1-2-7-17(15)14-22/h1-8,21H,9-12,14H2
InChIKeyPYBZOGPJZKWLKQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.95
Rot. Bonds4

About 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile

2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile (PubChem CID 109024518) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
PubChem CID109024518
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
SMILESN#Cc1ccccc1NCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19N3O/c20-13-16-6-3-4-8-18(16)21-11-9-19(23)22-12-10-15-5-1-2-7-17(15)14-22/h1-8,21H,9-12,14H2
InChIKeyPYBZOGPJZKWLKQ-UHFFFAOYSA-N
XLogP2.95
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109031238
N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948209
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one
CID 109024504
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one
CID 16566035
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide
CID 110371006
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
2-[[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109030143
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024494

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile?
The IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile (CID 109024518) is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile.
What is the SMILES notation for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile?
The canonical SMILES for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile is N#Cc1ccccc1NCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile?
The InChIKey is PYBZOGPJZKWLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c20-13-16-6-3-4-8-18(16)21-11-9-19(23)22-12-10-15-5-1-2-7-17(15)14-22/h1-8,21H,9-12,14H2.
What are the key properties of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile?
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile has a molecular weight of 305.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile is sourced from PubChem (CID 109024518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).