2-[2-(3-methylbutoxy)phenyl]ethan-1-amine

• ChemBase ID: 308759
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(c(CCN)cccc1)OCCC(C)C
• Canonical SMILES: NCCc1ccccc1OCCC(C)C
• InChI: InChI=1S/C13H21NO/c1-11(2)8-10-15-13-6-4-3-5-12(13)7-9-14/h3-6,11H,7-10,14H2,1-2H3
• InChIKey: YIXRYUVSXNIJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methylbutoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[2-(3-methylbutoxy)phenyl]ethanamine
• Synonyms: 2-[2-(3-methylbutoxy)phenyl]ethanamine

Database IDs

• CAS Number: 1179153-30-0
• MDL Number: MFCD12804509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16433395
• LogD (pH = 7.4): 0.602819
• Log P: 2.8409224
• Molar Refractivity: 64.1718 cm^3
• Polarizability: 25.375797 Å^3
• Polar Surface Area: 35.25 Å^2