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'}

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Related Compounds

2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522494
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114523963
2-[(3,4-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114521933
4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol
CID 114522372
2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 106817889
3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 70906125
2-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522644
3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile
CID 165073075
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 114523287
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522016

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).