1-[4-(3-methylbutoxy)phenyl]ethan-1-amine

• ChemBase ID: 266921
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(ccc(cc1)OCCC(C)C)C(N)C
• Canonical SMILES: CC(CCOc1ccc(cc1)C(N)C)C
• InChI: InChI=1S/C13H21NO/c1-10(2)8-9-15-13-6-4-12(5-7-13)11(3)14/h4-7,10-11H,8-9,14H2,1-3H3
• InChIKey: BXDVYYXCTVFKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methylbutoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(3-methylbutoxy)phenyl]ethanamine
• Synonyms: 1-[4-(3-methylbutoxy)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD09730004
• PubChem SID: 164322831
• PubChem CID: 16783295

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.037144687
• LogD (pH = 7.4): 0.72088486
• Log P: 2.968836
• Molar Refractivity: 63.8356 cm^3
• Polarizability: 25.45143 Å^3
• Polar Surface Area: 35.25 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.308

Product Information

• Purity: 95%