[4-(1,3-dioxolan-2-yl)phenyl]methanamine

• ChemBase ID: 262176
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C1(c2ccc(cc2)CN)OCCO1
• Canonical SMILES: NCc1ccc(cc1)C1OCCO1
• InChI: InChI=1S/C10H13NO2/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4,10H,5-7,11H2
• InChIKey: NUKQIICQHKOVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06213279
• PubChem SID: 164318086
• PubChem CID: 10559254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9037511
• LogD (pH = 7.4): -0.94906545
• Log P: 1.0821686
• Molar Refractivity: 49.9106 cm^3
• Polarizability: 19.860003 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.412

Product Information

• Purity: 95%