4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile

C17H14N2O — CID 15956589

IUPAC4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2=NCCc3ccccc32)cc1
InChIInChI=1S/C17H14N2O/c18-11-13-5-7-15(8-6-13)20-12-17-16-4-2-1-3-14(16)9-10-19-17/h1-8H,9-10,12H2
InChIKeyVROOFHYNAFECCG-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.98
Rot. Bonds3

About 4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile

4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile (PubChem CID 15956589) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile
PubChem CID15956589
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2=NCCc3ccccc32)cc1
InChIInChI=1S/C17H14N2O/c18-11-13-5-7-15(8-6-13)20-12-17-16-4-2-1-3-14(16)9-10-19-17/h1-8H,9-10,12H2
InChIKeyVROOFHYNAFECCG-UHFFFAOYSA-N
XLogP2.98
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 347781
1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide
CID 44531233
3,3-Dimethyl-1-phenoxymethyl-3,4-dihydro-isoquinoline
CID 24746907
3,4-Dihydroisoquinoline, 1-[3-methoxybenzyl]-6-methoxy-
CID 624494
1-Phenyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11045230
1-Butyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11833257
1-[(4-Fluorophenoxy)methyl]-3,4-dihydroisoquinoline
CID 15956590
1-[(3-Fluorophenoxy)methyl]-3,4-dihydroisoquinoline
CID 15956598

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile?
The IUPAC name of 4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile (CID 15956589) is 4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile.
What is the SMILES notation for 4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile?
The canonical SMILES for 4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile is N#Cc1ccc(OCC2=NCCc3ccccc32)cc1.
What is the InChIKey of 4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile?
The InChIKey is VROOFHYNAFECCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c18-11-13-5-7-15(8-6-13)20-12-17-16-4-2-1-3-14(16)9-10-19-17/h1-8H,9-10,12H2.
What are the key properties of 4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile?
4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile has a molecular weight of 262.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroisoquinolin-1-ylmethoxy)benzonitrile is sourced from PubChem (CID 15956589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).