(1,2,3,4-tetrahydroisoquinolin-3-yl)methanamine

• ChemBase ID: 810531
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: C(N)C1Cc2c(cccc2)CN1
• Canonical SMILES: NCC1NCc2c(C1)cccc2
• InChI: InChI=1S/C10H14N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-4,10,12H,5-7,11H2
• InChIKey: QQDYNQIMTRERLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4-tetrahydroisoquinolin-3-yl)methanamine
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-3-ylmethanamine
• Synonyms: 1,2,3,4-TETRAHYDRO-3-ISOQUINOLINEMETHANAMINE

Database IDs

• CAS Number: 147557-04-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.465045
• LogD (pH = 7.4): -1.252553
• Log P: 0.8342664
• Molar Refractivity: 50.2356 cm^3
• Polarizability: 19.976234 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%