N-[(2-methoxyphenyl)methyl]isoquinolin-5-amine

• ChemBase ID: 264091
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: N(c1c2c(cncc2)ccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNc1cccc2c1ccnc2
• InChI: InChI=1S/C17H16N2O/c1-20-17-8-3-2-5-14(17)12-19-16-7-4-6-13-11-18-10-9-15(13)16/h2-11,19H,12H2,1H3
• InChIKey: MFCNEKPAKPOAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]isoquinolin-5-amine
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]isoquinolin-5-amine
• Synonyms: N-[(2-methoxyphenyl)methyl]isoquinolin-5-amine

Database IDs

• MDL Number: MFCD12648087
• PubChem SID: 164320001
• PubChem CID: 43229358

CALCULATED PROPERTIES

• Acid pKa: 19.170622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5529716
• LogD (pH = 7.4): 2.7804644
• Log P: 2.78463
• Molar Refractivity: 81.6209 cm^3
• Polarizability: 32.10406 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.414

Product Information

• Purity: 95%