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

• ChemBase ID: 29120
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: N(Cc1cc(OCC(C)C)ccc1)C(C)C
• Canonical SMILES: CC(NCc1cccc(c1)OCC(C)C)C
• InChI: InChI=1S/C14H23NO/c1-11(2)10-16-14-7-5-6-13(8-14)9-15-12(3)4/h5-8,11-12,15H,9-10H2,1-4H3
• InChIKey: AFKMPYQHPTZBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-methylpropoxy)phenyl]methyl}(propan-2-yl)amine
• IUPAC Traditional name: isopropyl({[3-(2-methylpropoxy)phenyl]methyl})amine
• Synonyms: N-(3-Isobutoxybenzyl)-2-propanamine

Database IDs

• MDL Number: MFCD10687749
• PubChem SID: 160992427
• PubChem CID: 28308370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19585563
• LogD (pH = 7.4): 1.1445515
• Log P: 3.3916094
• Molar Refractivity: 68.6808 cm^3
• Polarizability: 27.29844 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false