[3-(ethoxymethyl)phenyl]methanamine hydrochloride

• ChemBase ID: 261912
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1c(CN)cccc1COCC.Cl
• Canonical SMILES: CCOCc1cccc(c1)CN.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-2-12-8-10-5-3-4-9(6-10)7-11;/h3-6H,2,7-8,11H2,1H3;1H
• InChIKey: LQNDVNVJFIRHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(ethoxymethyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(ethoxymethyl)phenyl]methanamine hydrochloride
• Synonyms: [3-(ethoxymethyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD12913025
• PubChem SID: 164317822
• PubChem CID: 45791928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6532416
• LogD (pH = 7.4): -0.6903663
• Log P: 1.331599
• Molar Refractivity: 50.8471 cm^3
• Polarizability: 19.923576 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%