{[5-(benzyloxy)-1H-indol-3-yl]methyl}dimethylamine

• ChemBase ID: 91108
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: [nH]1cc(c2c1ccc(c2)OCc1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1cc(OCc1ccccc1)cc2)C
• InChI: InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3
• InChIKey: POTVAILTNPOQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(benzyloxy)-1H-indol-3-yl]methyl}dimethylamine
• IUPAC Traditional name: {[5-(benzyloxy)-1H-indol-3-yl]methyl}dimethylamine
• Synonyms: 5-Benzyloxygramine; N-[(5-Benzyloxy-1H-indol-3-yl)methyl]-N,N-dimethylamine; 5-Benzyloxy-3-(dimethylaminomethyl)indole; 5-Benzyloxygramine; 5-Benzyloxy-3[dimethylamino-methyl]indole; 5-BENZYLOXYGRAMINE; 5-苄氧基-3-(二甲基氨甲基)吲哚; 5-苄氧基芦竹碱

Database IDs

• CAS Number: 1453-97-0
• EC Number: 215-927-8
• MDL Number: MFCD00005631
• PubChem SID: 162077812
• PubChem CID: 73814

CALCULATED PROPERTIES

• Acid pKa: 16.285355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27759966
• LogD (pH = 7.4): 1.7458541
• Log P: 3.5802064
• Molar Refractivity: 86.763 cm^3
• Polarizability: 34.790108 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C18H20N2O

DETAILS

MP Biomedicals - 02158330

Crystalline

MP Biomedicals - 05206675

MP Biomedicals Rare Chemical collection