methyl({[3-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 243502
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(OC(C)C)cc(CNC)ccc1
• Canonical SMILES: CNCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C11H17NO/c1-9(2)13-11-6-4-5-10(7-11)8-12-3/h4-7,9,12H,8H2,1-3H3
• InChIKey: PWGQQYZRNIQISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: [(3-isopropoxyphenyl)methyl](methyl)amine
• Synonyms: methyl({[3-(propan-2-yloxy)phenyl]methyl})amine

Database IDs

• MDL Number: MFCD11630171
• PubChem SID: 164299412
• PubChem CID: 43278306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0277786
• LogD (pH = 7.4): 0.05567943
• Log P: 2.1473064
• Molar Refractivity: 54.9366 cm^3
• Polarizability: 21.758844 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%