2-(4-butoxyphenyl)ethan-1-amine

• ChemBase ID: 258900
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(ccc(cc1)CCN)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)CCN
• InChI: InChI=1S/C12H19NO/c1-2-3-10-14-12-6-4-11(5-7-12)8-9-13/h4-7H,2-3,8-10,13H2,1H3
• InChIKey: OIOGOZZYBQRPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-butoxyphenyl)ethanamine
• Synonyms: 2-(4-butoxyphenyl)ethan-1-amine

Database IDs

• CAS Number: 65423-11-2
• MDL Number: MFCD06212684
• PubChem SID: 164314810
• PubChem CID: 216645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45730367
• LogD (pH = 7.4): 0.22791407
• Log P: 2.553903
• Molar Refractivity: 59.6232 cm^3
• Polarizability: 23.527832 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.939

Product Information

• Purity: 95%