5-phenyl-2-propoxyaniline

• ChemBase ID: 10611
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1cccc(c1)c1ccc(c(c1)N)OCCC
• Canonical SMILES: CCCOc1ccc(cc1N)c1ccccc1
• InChI: InChI=1S/C15H17NO/c1-2-10-17-15-9-8-13(11-14(15)16)12-6-4-3-5-7-12/h3-9,11H,2,10,16H2,1H3
• InChIKey: GMCDNWDWHXHHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2-propoxyaniline
• IUPAC Traditional name: 5-phenyl-2-propoxyaniline
• Synonyms: 3-Amino-4-propoxybiphenyl; 4-Propoxy-(1,1'-biphenyl)-3-amine

Database IDs

• MDL Number: MFCD03425668
• PubChem SID: 160973918
• PubChem CID: 3869452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4913082
• LogD (pH = 7.4): 3.5129216
• Log P: 3.5132043
• Molar Refractivity: 71.6304 cm^3
• Polarizability: 28.720753 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%