4-(3,4-dihydro-1H-2-benzopyran-1-yl)aniline

• ChemBase ID: 265874
• Molecular Formular: C15H15NO
• Molecular Mass: 225.2857
• Monoisotopic Mass: 225.11536411
• SMILES: C1(c2c(CCO1)cccc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C1OCCc2c1cccc2
• InChI: InChI=1S/C15H15NO/c16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15/h1-8,15H,9-10,16H2
• InChIKey: MULCWBNXWABNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-1H-2-benzopyran-1-yl)aniline
• IUPAC Traditional name: 4-(3,4-dihydro-1H-2-benzopyran-1-yl)aniline
• Synonyms: 4-(3,4-dihydro-1H-2-benzopyran-1-yl)aniline

Database IDs

• MDL Number: MFCD14705867
• PubChem SID: 164321784
• PubChem CID: 12943544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8191943
• LogD (pH = 7.4): 2.843901
• Log P: 2.8442254
• Molar Refractivity: 69.9179 cm^3
• Polarizability: 26.48548 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%