1-[(3-methoxyphenyl)methyl]-1H-indol-6-amine

• ChemBase ID: 245078
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n1(c2c(cc1)ccc(c2)N)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1ccc2c1cc(N)cc2
• InChI: InChI=1S/C16H16N2O/c1-19-15-4-2-3-12(9-15)11-18-8-7-13-5-6-14(17)10-16(13)18/h2-10H,11,17H2,1H3
• InChIKey: GDZXINMTFIJORQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-1H-indol-6-amine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]indol-6-amine
• Synonyms: 1-[(3-methoxyphenyl)methyl]-1H-indol-6-amine

Database IDs

• MDL Number: MFCD12665076
• PubChem SID: 164300988
• PubChem CID: 43308893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0278244
• LogD (pH = 7.4): 3.033487
• Log P: 3.0335598
• Molar Refractivity: 77.8174 cm^3
• Polarizability: 30.605932 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.033

Product Information

• Purity: 95%