[(isoquinolin-1-yl)methyl](methyl)amine

• ChemBase ID: 814061
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: C(NC)c1c2ccccc2ccn1
• Canonical SMILES: CNCc1nccc2c1cccc2
• InChI: InChI=1S/C11H12N2/c1-12-8-11-10-5-3-2-4-9(10)6-7-13-11/h2-7,12H,8H2,1H3
• InChIKey: YNPPUPMDRRQNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(isoquinolin-1-yl)methyl](methyl)amine
• IUPAC Traditional name: (isoquinolin-1-ylmethyl)(methyl)amine
• Synonyms: 1-(isoquinolin-1-yl)-N-methylmethanamine

Database IDs

• CAS Number: 144163-92-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5988919
• LogD (pH = 7.4): -0.056191918
• Log P: 1.3848709
• Molar Refractivity: 53.0771 cm^3
• Polarizability: 22.267326 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%