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

• ChemBase ID: 308784
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1c(OCCC(C)C)cccc1CCN
• Canonical SMILES: NCCc1cccc(c1)OCCC(C)C
• InChI: InChI=1S/C13H21NO/c1-11(2)7-9-15-13-5-3-4-12(10-13)6-8-14/h3-5,10-11H,6-9,14H2,1-2H3
• InChIKey: IWWADEVDRVEONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1178489-28-5
• MDL Number: MFCD12766524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16756123
• LogD (pH = 7.4): 0.5572435
• Log P: 2.8409224
• Molar Refractivity: 64.1718 cm^3
• Polarizability: 25.374878 Å^3
• Polar Surface Area: 35.25 Å^2