1-(4-aminobutoxy)-4-methylbenzene

• ChemBase ID: 258892
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(ccc(cc1)C)OCCCCN
• Canonical SMILES: NCCCCOc1ccc(cc1)C
• InChI: InChI=1S/C11H17NO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,2-3,8-9,12H2,1H3
• InChIKey: NCAJSWHJILCMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutoxy)-4-methylbenzene
• IUPAC Traditional name: 1-(4-aminobutoxy)-4-methylbenzene
• Synonyms: 1-(4-aminobutoxy)-4-methylbenzene

Database IDs

• MDL Number: MFCD09807731
• PubChem SID: 164314802
• PubChem CID: 23512838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9146007
• LogD (pH = 7.4): -0.49328348
• Log P: 2.1093345
• Molar Refractivity: 55.0222 cm^3
• Polarizability: 21.683403 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%