(isoquinolin-4-ylmethyl)(methyl)amine

• ChemBase ID: 101080
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1cc(c2c(c1)cccc2)CNC
• Canonical SMILES: CNCc1cncc2c1cccc2
• InChI: InChI=1S/C11H12N2/c1-12-6-10-8-13-7-9-4-2-3-5-11(9)10/h2-5,7-8,12H,6H2,1H3
• InChIKey: PISGLKXJHQKIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-4-ylmethyl)(methyl)amine
• IUPAC Traditional name: (isoquinolin-4-ylmethyl)(methyl)amine
• Synonyms: N-methyl-(isoquinolin-4-ylmethyl)amine

Database IDs

• CAS Number: 157610-82-7
• MDL Number: MFCD09879899
• PubChem SID: 162087870
• PubChem CID: 24229453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8860717
• LogD (pH = 7.4): -0.86706066
• Log P: 1.303399
• Molar Refractivity: 53.5993 cm^3
• Polarizability: 22.266504 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%