3-(isoquinolin-5-yloxymethyl)aniline

C16H14N2O — CID 15907369

IUPAC3-(isoquinolin-5-yloxymethyl)aniline
SMILESNc1cccc(COc2cccc3cnccc23)c1
InChIInChI=1S/C16H14N2O/c17-14-5-1-3-12(9-14)11-19-16-6-2-4-13-10-18-8-7-15(13)16/h1-10H,11,17H2
InChIKeyCBEYHKRGLHAIAG-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.40
Rot. Bonds3

About 3-(isoquinolin-5-yloxymethyl)aniline

3-(isoquinolin-5-yloxymethyl)aniline (PubChem CID 15907369) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(isoquinolin-5-yloxymethyl)aniline.

Molecular Properties

Compound Name3-(isoquinolin-5-yloxymethyl)aniline
PubChem CID15907369
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-(isoquinolin-5-yloxymethyl)aniline
SMILESNc1cccc(COc2cccc3cnccc23)c1
InChIInChI=1S/C16H14N2O/c17-14-5-1-3-12(9-14)11-19-16-6-2-4-13-10-18-8-7-15(13)16/h1-10H,11,17H2
InChIKeyCBEYHKRGLHAIAG-UHFFFAOYSA-N
XLogP3.40
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.40
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 3-(isoquinolin-5-yloxymethyl)aniline?
The IUPAC name of 3-(isoquinolin-5-yloxymethyl)aniline (CID 15907369) is 3-(isoquinolin-5-yloxymethyl)aniline.
What is the SMILES notation for 3-(isoquinolin-5-yloxymethyl)aniline?
The canonical SMILES for 3-(isoquinolin-5-yloxymethyl)aniline is Nc1cccc(COc2cccc3cnccc23)c1.
What is the InChIKey of 3-(isoquinolin-5-yloxymethyl)aniline?
The InChIKey is CBEYHKRGLHAIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c17-14-5-1-3-12(9-14)11-19-16-6-2-4-13-10-18-8-7-15(13)16/h1-10H,11,17H2.
What are the key properties of 3-(isoquinolin-5-yloxymethyl)aniline?
3-(isoquinolin-5-yloxymethyl)aniline has a molecular weight of 250.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-5-yloxymethyl)aniline is sourced from PubChem (CID 15907369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).