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

• ChemBase ID: 29625
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(c(CNC(CC)C)cccc1)OC(C)C
• Canonical SMILES: CCC(NCc1ccccc1OC(C)C)C
• InChI: InChI=1S/C14H23NO/c1-5-12(4)15-10-13-8-6-7-9-14(13)16-11(2)3/h6-9,11-12,15H,5,10H2,1-4H3
• InChIKey: OUOXJFWINYEKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)({[2-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: [(2-isopropoxyphenyl)methyl](sec-butyl)amine
• Synonyms: N-(2-Isopropoxybenzyl)-2-butanamine

Database IDs

• MDL Number: MFCD10688214
• PubChem SID: 160992932
• PubChem CID: 43230664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29224473
• LogD (pH = 7.4): 1.4875617
• Log P: 3.4432118
• Molar Refractivity: 68.628 cm^3
• Polarizability: 27.298517 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