[3-(benzyloxy)-2-hydroxypropyl](methyl)amine

• ChemBase ID: 30711
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: O(CC(O)CNC)Cc1ccccc1
• Canonical SMILES: CNCC(COCc1ccccc1)O
• InChI: InChI=1S/C11H17NO2/c1-12-7-11(13)9-14-8-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3
• InChIKey: ADTOEVGVYLTCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzyloxy)-2-hydroxypropyl](methyl)amine
• IUPAC Traditional name: [3-(benzyloxy)-2-hydroxypropyl](methyl)amine
• Synonyms: 1-Benzyloxy-3-methylamino-propan-2-ol; [3-(benzyloxy)-2-hydroxypropyl](methyl)amine

Database IDs

• MDL Number: MFCD05668683
• PubChem SID: 160994018
• PubChem CID: 3159305

CALCULATED PROPERTIES

• Acid pKa: 14.107291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.342267
• LogD (pH = 7.4): -1.399884
• Log P: 0.85428417
• Molar Refractivity: 56.312 cm^3
• Polarizability: 22.369501 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.686

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%