4-amino-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one

• ChemBase ID: 267204
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(C(=O)CCCN)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: NCCCC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C15H22N2O3/c1-19-13-8-11-5-7-17(15(18)4-3-6-16)10-12(11)9-14(13)20-2/h8-9H,3-7,10,16H2,1-2H3
• InChIKey: GFAHWMONVLNMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one
• IUPAC Traditional name: 4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
• Synonyms: 4-amino-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one

Database IDs

• MDL Number: MFCD09726458
• PubChem SID: 164323114
• PubChem CID: 22692261

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5506296
• LogD (pH = 7.4): -1.9905162
• Log P: 0.467627
• Molar Refractivity: 77.922 cm^3
• Polarizability: 30.258121 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.498

Product Information

• Purity: 95%