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

• ChemBase ID: 12204
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C(N)c1cc(ccc1)OC(C)C
• Canonical SMILES: NCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C10H15NO/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-6,8H,7,11H2,1-2H3
• InChIKey: YRNFZPXUBVUYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yloxy)phenyl]methanamine
• IUPAC Traditional name: (3-isopropoxyphenyl)methanamine
• Synonyms: {3-[(Prop-2-yl)oxy]phenyl}methylamine; 3-(Aminomethyl)phenyl isopropyl ether; 3-Isopropoxybenzylamine; 1-(3-Isopropoxyphenyl)methanamine; [3-(propan-2-yloxy)phenyl]methanamine; (3-isopropoxyphenyl)methanamine; (3-isopropoxybenzyl)amine

Database IDs

• CAS Number: 386704-11-6; 400771-44-0
• MDL Number: MFCD04037891
• PubChem SID: 160975511
• PubChem CID: 2760935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2657114
• LogD (pH = 7.4): -0.27116713
• Log P: 1.714726
• Molar Refractivity: 50.162 cm^3
• Polarizability: 19.912586 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/0.05mm
• Hydrophobicity(logP): 1.851

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%