4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]aniline

• ChemBase ID: 298530
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: COc1cc2CCNC(c2cc1OC)CCc1ccc(N)cc1
• Canonical SMILES: COc1cc2C(NCCc2cc1OC)CCc1ccc(cc1)N
• InChI: InChI=1S/C19H24N2O2/c1-22-18-11-14-9-10-21-17(16(14)12-19(18)23-2)8-5-13-3-6-15(20)7-4-13/h3-4,6-7,11-12,17,21H,5,8-10,20H2,1-2H3
• InChIKey: LSDIRVOOZVIJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]aniline
• IUPAC Traditional name: 4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]aniline
• Synonyms: 4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]aniline; 4-[2-(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolinyl)ethyl]aniline; 4-[2-(6,7-二甲氧基-1,2,3,4-四氢异喹啉基)乙基]苯胺

Database IDs

• CAS Number: 82925-02-8
• MDL Number: MFCD04974539
• PubChem SID: 180684061
• PubChem CID: 73995663

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25941753
• LogD (pH = 7.4): 0.948201
• Log P: 2.9446847
• Molar Refractivity: 93.8812 cm^3
• Polarizability: 35.954094 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%