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

C17H17N3 — CID 114523963

IUPAC2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCc2cccc(N)c2C1
InChIInChI=1S/C17H17N3/c18-10-14-4-1-2-5-15(14)11-20-9-8-13-6-3-7-17(19)16(13)12-20/h1-7H,8-9,11-12,19H2
InChIKeyDGTVDBIWFINTGO-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.70
Rot. Bonds2

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

2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile (PubChem CID 114523963) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
PubChem CID114523963
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCc2cccc(N)c2C1
InChIInChI=1S/C17H17N3/c18-10-14-4-1-2-5-15(14)11-20-9-8-13-6-3-7-17(19)16(13)12-20/h1-7H,8-9,11-12,19H2
InChIKeyDGTVDBIWFINTGO-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile (CID 114523963) is 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile is N#Cc1ccccc1CN1CCc2cccc(N)c2C1.
What is the InChIKey of 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The InChIKey is DGTVDBIWFINTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c18-10-14-4-1-2-5-15(14)11-20-9-8-13-6-3-7-17(19)16(13)12-20/h1-7H,8-9,11-12,19H2.
What are the key properties of 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
2-[(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 2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 114523963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).