1-(4-phenoxyphenyl)butan-1-amine

• ChemBase ID: 281497
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(ccc(Oc2ccccc2)cc1)C(N)CCC
• Canonical SMILES: CCCC(c1ccc(cc1)Oc1ccccc1)N
• InChI: InChI=1S/C16H19NO/c1-2-6-16(17)13-9-11-15(12-10-13)18-14-7-4-3-5-8-14/h3-5,7-12,16H,2,6,17H2,1H3
• InChIKey: CHDHZIACYPQLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenoxyphenyl)butan-1-amine
• IUPAC Traditional name: 1-(4-phenoxyphenyl)butan-1-amine
• Synonyms: 1-(4-phenoxyphenyl)butan-1-amine

Database IDs

• MDL Number: MFCD11122195
• PubChem SID: 180667028
• PubChem CID: 43105317

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9764419
• LogD (pH = 7.4): 1.7274709
• Log P: 3.9829676
• Molar Refractivity: 74.316 cm^3
• Polarizability: 29.608131 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.559

Product Information

• Purity: 95%