[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methanamine

• ChemBase ID: 265935
• Molecular Formular: C15H15NO
• Molecular Mass: 225.2857
• Monoisotopic Mass: 225.11536411
• SMILES: c1(cc2c(OCC2)cc1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C15H15NO/c16-10-11-1-3-12(4-2-11)13-5-6-15-14(9-13)7-8-17-15/h1-6,9H,7-8,10,16H2
• InChIKey: DIOMVKKEMHKFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methanamine
• Synonyms: [4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD12861457
• PubChem SID: 164321845
• PubChem CID: 47002548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35860354
• LogD (pH = 7.4): 0.5872291
• Log P: 2.6284568
• Molar Refractivity: 69.4404 cm^3
• Polarizability: 28.295109 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 3.036

Product Information

• Purity: 95%