[4-(3,4-dihydro-2H-1-benzopyran-6-yl)phenyl]methanamine

• ChemBase ID: 266991
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c1(cc2c(OCCC2)cc1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C16H17NO/c17-11-12-3-5-13(6-4-12)14-7-8-16-15(10-14)2-1-9-18-16/h3-8,10H,1-2,9,11,17H2
• InChIKey: ONUQOWYAZOMPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,4-dihydro-2H-1-benzopyran-6-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(3,4-dihydro-2H-1-benzopyran-6-yl)phenyl]methanamine
• Synonyms: [4-(3,4-dihydro-2H-1-benzopyran-6-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD12861762
• PubChem SID: 164322901
• PubChem CID: 47002893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.085956395
• LogD (pH = 7.4): 1.0317203
• Log P: 3.0730255
• Molar Refractivity: 74.0414 cm^3
• Polarizability: 30.143349 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.445

Product Information

• Purity: 95%