methyl({2-[3-(propan-2-yl)phenoxy]ethyl})amine

• ChemBase ID: 312511
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(cc(OCCNC)ccc1)C(C)C
• Canonical SMILES: CNCCOc1cccc(c1)C(C)C
• InChI: InChI=1S/C12H19NO/c1-10(2)11-5-4-6-12(9-11)14-8-7-13-3/h4-6,9-10,13H,7-8H2,1-3H3
• InChIKey: GVDLSLFIXNOTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[3-(propan-2-yl)phenoxy]ethyl})amine
• IUPAC Traditional name: [2-(3-isopropylphenoxy)ethyl](methyl)amine
• Synonyms: 2-(3-isopropylphenoxy)-N-methylethanamine

Database IDs

• CAS Number: 915920-90-0
• MDL Number: MFCD08691948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47861454
• LogD (pH = 7.4): 0.60642326
• Log P: 2.6961803
• Molar Refractivity: 59.4364 cm^3
• Polarizability: 23.528587 Å^3
• Polar Surface Area: 21.26 Å^2