3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile

C17H17N3 — CID 114522523

IUPAC3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3cccc(N)c3C2)c1
InChIInChI=1S/C17H17N3/c18-10-13-3-1-4-14(9-13)11-20-8-7-15-5-2-6-17(19)16(15)12-20/h1-6,9H,7-8,11-12,19H2
InChIKeyGELCYLUGUSQKEY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.70
Rot. Bonds2

About 3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile

3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile (PubChem CID 114522523) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
PubChem CID114522523
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3cccc(N)c3C2)c1
InChIInChI=1S/C17H17N3/c18-10-13-3-1-4-14(9-13)11-20-8-7-15-5-2-6-17(19)16(15)12-20/h1-6,9H,7-8,11-12,19H2
InChIKeyGELCYLUGUSQKEY-UHFFFAOYSA-N
XLogP2.70
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The IUPAC name of 3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile (CID 114522523) is 3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCc3cccc(N)c3C2)c1.
What is the InChIKey of 3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The InChIKey is GELCYLUGUSQKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c18-10-13-3-1-4-14(9-13)11-20-8-7-15-5-2-6-17(19)16(15)12-20/h1-6,9H,7-8,11-12,19H2.
What are the key properties of 3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile has a molecular weight of 263.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 114522523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).