3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-amine

• ChemBase ID: 117215
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: c12c(cc(c(c1)OC)OC)CCN(C2)CCCN
• Canonical SMILES: NCCCN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C14H22N2O2/c1-17-13-8-11-4-7-16(6-3-5-15)10-12(11)9-14(13)18-2/h8-9H,3-7,10,15H2,1-2H3
• InChIKey: NAIOKJKKMHITGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
• Synonyms: [3-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)propyl]amine dihydrocloride

Database IDs

• PubChem SID: 162107164
• PubChem CID: 23004056

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.078793
• LogD (pH = 7.4): -2.0187562
• Log P: 0.90216446
• Molar Refractivity: 73.6519 cm^3
• Polarizability: 28.65645 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.12274

Product Information

• Purity: 95+%
• Salt Data: 2 HCl