4-[2-amino-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-N,N-dimethylaniline

• ChemBase ID: 118313
• Molecular Formular: C19H25N3
• Molecular Mass: 295.4219
• Monoisotopic Mass: 295.20484782
• SMILES: N1(Cc2c(CC1)cccc2)C(c1ccc(N(C)C)cc1)CN
• Canonical SMILES: NCC(N1CCc2c(C1)cccc2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H25N3/c1-21(2)18-9-7-16(8-10-18)19(13-20)22-12-11-15-5-3-4-6-17(15)14-22/h3-10,19H,11-14,20H2,1-2H3
• InChIKey: UHUGNEUVSCYPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N,N-dimethylaniline
• Synonyms: {4-[2-amino-1-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]phenyl}dimethylamine

Database IDs

• MDL Number: MFCD09739960
• PubChem SID: 162089761
• PubChem CID: 16793148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13311371
• LogD (pH = 7.4): 1.4249268
• Log P: 3.0498314
• Molar Refractivity: 94.5715 cm^3
• Polarizability: 36.26427 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.769

Product Information

• Purity: 95+%