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

• ChemBase ID: 243774
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c12c(OC(C2)C)ccc(c1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C16H17NO/c1-11-8-15-9-14(6-7-16(15)18-11)13-4-2-12(10-17)3-5-13/h2-7,9,11H,8,10,17H2,1H3
• InChIKey: AKXOZCQBVRVPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12861679
• PubChem SID: 164299684
• PubChem CID: 61034056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.057977382
• LogD (pH = 7.4): 1.0038562
• Log P: 3.0450318
• Molar Refractivity: 73.8592 cm^3
• Polarizability: 30.141655 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.555

Product Information

• Purity: 95%