3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile

C17H16N2O — CID 115481178

IUPAC3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C(O)C2NCCc3ccccc32)c1
InChIInChI=1S/C17H16N2O/c18-11-12-4-3-6-14(10-12)17(20)16-15-7-2-1-5-13(15)8-9-19-16/h1-7,10,16-17,19-20H,8-9H2
InChIKeyNTAIYAJDXYLXPY-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.48
Rot. Bonds2

About 3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile

3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile (PubChem CID 115481178) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile
PubChem CID115481178
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C(O)C2NCCc3ccccc32)c1
InChIInChI=1S/C17H16N2O/c18-11-12-4-3-6-14(10-12)17(20)16-15-7-2-1-5-13(15)8-9-19-16/h1-7,10,16-17,19-20H,8-9H2
InChIKeyNTAIYAJDXYLXPY-UHFFFAOYSA-N
XLogP2.48
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile (CID 115481178) is 3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile is N#Cc1cccc(C(O)C2NCCc3ccccc32)c1.
What is the InChIKey of 3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile?
The InChIKey is NTAIYAJDXYLXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c18-11-12-4-3-6-14(10-12)17(20)16-15-7-2-1-5-13(15)8-9-19-16/h1-7,10,16-17,19-20H,8-9H2.
What are the key properties of 3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile?
3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 115481178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).