(isoquinolin-5-ylmethyl)(methyl)amine

• ChemBase ID: 34841
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: c12c(CNC)cccc1cncc2
• Canonical SMILES: CNCc1cccc2c1ccnc2
• InChI: InChI=1S/C11H12N2/c1-12-7-9-3-2-4-10-8-13-6-5-11(9)10/h2-6,8,12H,7H2,1H3
• InChIKey: QMEHQGMKUUTMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-5-ylmethyl)(methyl)amine
• IUPAC Traditional name: (isoquinolin-5-ylmethyl)(methyl)amine
• Synonyms: N-(Isoquinolin-5-ylmethyl)-N-methylamine; (isoquinolin-5-ylmethyl)methylamine

Database IDs

• CAS Number: 157610-84-9
• MDL Number: MFCD08572159
• PubChem SID: 160998148
• PubChem CID: 16640557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9963669
• LogD (pH = 7.4): -1.1274842
• Log P: 1.303399
• Molar Refractivity: 53.5993 cm^3
• Polarizability: 22.266415 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false