3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)aniline

• ChemBase ID: 121256
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: N1(Cc2c(CC1)cccc2)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2/c17-16-7-3-4-13(10-16)11-18-9-8-14-5-1-2-6-15(14)12-18/h1-7,10H,8-9,11-12,17H2
• InChIKey: NVWSVCBELDUXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)aniline
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline
• Synonyms: 3-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)aniline

Database IDs

• PubChem SID: 162215609
• PubChem CID: 19353822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29523757
• LogD (pH = 7.4): 2.084129
• Log P: 2.8500783
• Molar Refractivity: 77.2233 cm^3
• Polarizability: 29.208776 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true