3-(4,6-dimethoxy-1H-indol-2-yl)propan-1-amine

• ChemBase ID: 236440
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c12c([nH]c(c1)CCCN)cc(cc2OC)OC
• Canonical SMILES: NCCCc1cc2c([nH]1)cc(cc2OC)OC
• InChI: InChI=1S/C13H18N2O2/c1-16-10-7-12-11(13(8-10)17-2)6-9(15-12)4-3-5-14/h6-8,15H,3-5,14H2,1-2H3
• InChIKey: OVQYYNYAAZGFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethoxy-1H-indol-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(4,6-dimethoxy-1H-indol-2-yl)propan-1-amine
• Synonyms: 3-(4,6-dimethoxy-1H-indol-2-yl)propan-1-amine

Database IDs

• MDL Number: MFCD22196588
• PubChem SID: 164292350
• PubChem CID: 71755712

CALCULATED PROPERTIES

• Acid pKa: 16.574354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6401898
• LogD (pH = 7.4): -1.1167691
• Log P: 1.3797573
• Molar Refractivity: 67.9318 cm^3
• Polarizability: 27.55603 Å^3
• Polar Surface Area: 60.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.829

Product Information

• Purity: 95%