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

• ChemBase ID: 811968
• Molecular Formular: C17H20N2
• Molecular Mass: 252.3541
• Monoisotopic Mass: 252.16264865
• SMILES: c1cc2c(cc1)CC(N(C2)Cc1ccccc1)CN
• Canonical SMILES: NCC1Cc2ccccc2CN1Cc1ccccc1
• InChI: InChI=1S/C17H20N2/c18-11-17-10-15-8-4-5-9-16(15)13-19(17)12-14-6-2-1-3-7-14/h1-9,17H,10-13,18H2
• InChIKey: CLSTZLUWCPPWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-benzyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanamine
• IUPAC Traditional name: (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)methanamine
• Synonyms: 2-BENZYL-3-AMINOMETHYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27576664
• LogD (pH = 7.4): 1.1197073
• Log P: 2.9417875
• Molar Refractivity: 80.1429 cm^3
• Polarizability: 31.46312 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%