3-methyl-1-[2-(2-methylpropoxy)phenyl]butan-1-amine

• ChemBase ID: 285513
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: c1(C(CC(C)C)N)c(OCC(C)C)cccc1
• Canonical SMILES: CC(COc1ccccc1C(CC(C)C)N)C
• InChI: InChI=1S/C15H25NO/c1-11(2)9-14(16)13-7-5-6-8-15(13)17-10-12(3)4/h5-8,11-12,14H,9-10,16H2,1-4H3
• InChIKey: UCEGIXWLHYMYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-(2-methylpropoxy)phenyl]butan-1-amine
• IUPAC Traditional name: 3-methyl-1-[2-(2-methylpropoxy)phenyl]butan-1-amine
• Synonyms: 3-methyl-1-[2-(2-methylpropoxy)phenyl]butan-1-amine

Database IDs

• MDL Number: MFCD21602535
• PubChem SID: 180671044
• PubChem CID: 60211644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9029513
• LogD (pH = 7.4): 2.0479374
• Log P: 3.8563313
• Molar Refractivity: 72.8312 cm^3
• Polarizability: 29.144835 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.236

Product Information

• Purity: 95%