[2-(propan-2-yloxy)phenyl]methanamine

• ChemBase ID: 12203
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C(N)c1c(cccc1)OC(C)C
• Canonical SMILES: NCc1ccccc1OC(C)C
• InChI: InChI=1S/C10H15NO/c1-8(2)12-10-6-4-3-5-9(10)7-11/h3-6,8H,7,11H2,1-2H3
• InChIKey: RJWAKPHKRZMFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yloxy)phenyl]methanamine
• IUPAC Traditional name: (2-isopropoxyphenyl)methanamine
• Synonyms: 1-(2-Isopropoxyphenyl)methanamine; (2-Isopropoxyphenyl)methylamine, {[2-(Prop-2-yl)oxy]phenyl}methylamine; 2-Isopropoxybenzylamine; [2-(propan-2-yloxy)phenyl]methanamine; (2-Isopropoxyphenyl)methanamine

Database IDs

• CAS Number: 227199-51-1
• MDL Number: MFCD04037890
• PubChem SID: 160975510
• PubChem CID: 735893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1802756
• LogD (pH = 7.4): 0.15803146
• Log P: 1.714726
• Molar Refractivity: 50.162 cm^3
• Polarizability: 19.912802 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53-56°C/0.07mm; 70°C/0.3mm
• Hydrophobicity(logP): 1.851

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%