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

C16H15N3 — CID 104711336

IUPAC4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
SMILESN#Cc1ccc(N)c(N2CCc3ccccc3C2)c1
InChIInChI=1S/C16H15N3/c17-10-12-5-6-15(18)16(9-12)19-8-7-13-3-1-2-4-14(13)11-19/h1-6,9H,7-8,11,18H2
InChIKeyOQNJEUVYDCNTJY-UHFFFAOYSA-N
MW249.32 g/mol
LogP2.70
Rot. Bonds1

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

4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile (PubChem CID 104711336) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
PubChem CID104711336
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
SMILESN#Cc1ccc(N)c(N2CCc3ccccc3C2)c1
InChIInChI=1S/C16H15N3/c17-10-12-5-6-15(18)16(9-12)19-8-7-13-3-1-2-4-14(13)11-19/h1-6,9H,7-8,11,18H2
InChIKeyOQNJEUVYDCNTJY-UHFFFAOYSA-N
XLogP2.70
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
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-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
CID 62375892
3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 102815043
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile
CID 47044504
4-(3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 23080048
4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
CID 115468950
4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
CID 104711326
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline
CID 66093315
4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 104711568
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyridine-3-carbonitrile
CID 102545053
5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 28908430
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile
CID 146108544

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The IUPAC name of 4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile (CID 104711336) is 4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile.
What is the SMILES notation for 4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The canonical SMILES for 4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile is N#Cc1ccc(N)c(N2CCc3ccccc3C2)c1.
What is the InChIKey of 4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The InChIKey is OQNJEUVYDCNTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3/c17-10-12-5-6-15(18)16(9-12)19-8-7-13-3-1-2-4-14(13)11-19/h1-6,9H,7-8,11,18H2.
What are the key properties of 4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile has a molecular weight of 249.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile is sourced from PubChem (CID 104711336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).