(4-aminobutoxy)benzene

• ChemBase ID: 250747
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: NCCCCOc1ccccc1
• Canonical SMILES: NCCCCOc1ccccc1
• InChI: InChI=1S/C10H15NO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
• InChIKey: XUOBVRURUPUPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobutoxy)benzene
• IUPAC Traditional name: (4-aminobutoxy)benzene
• Synonyms: 4-phenoxybutan-1-amine

Database IDs

• CAS Number: 16728-66-8
• MDL Number: MFCD00031400
• PubChem SID: 164306657
• PubChem CID: 116240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.428022
• LogD (pH = 7.4): -1.0067049
• Log P: 1.5959132
• Molar Refractivity: 49.981 cm^3
• Polarizability: 19.917744 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%