[2-(propoxymethyl)phenyl]methanamine

• ChemBase ID: 259685
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(c(COCCC)cccc1)CN
• Canonical SMILES: CCCOCc1ccccc1CN
• InChI: InChI=1S/C11H17NO/c1-2-7-13-9-11-6-4-3-5-10(11)8-12/h3-6H,2,7-9,12H2,1H3
• InChIKey: ASLMOIVIRNCRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propoxymethyl)phenyl]methanamine
• IUPAC Traditional name: [2-(propoxymethyl)phenyl]methanamine
• Synonyms: [2-(propoxymethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD11619122
• PubChem SID: 164315595
• PubChem CID: 39869137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1239804
• LogD (pH = 7.4): -0.11367261
• Log P: 1.8541213
• Molar Refractivity: 55.3711 cm^3
• Polarizability: 21.769888 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.88

Product Information

• Purity: 95%