3-chloro-2-(3-phenylpropoxy)aniline

• ChemBase ID: 19568
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: c1(c(N)cccc1Cl)OCCCc1ccccc1
• Canonical SMILES: Nc1cccc(c1OCCCc1ccccc1)Cl
• InChI: InChI=1S/C15H16ClNO/c16-13-9-4-10-14(17)15(13)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10H,5,8,11,17H2
• InChIKey: XEKDWUDNWXTGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(3-phenylpropoxy)aniline
• IUPAC Traditional name: 3-chloro-2-(3-phenylpropoxy)aniline
• Synonyms: 3-Chloro-2-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD08687462
• PubChem SID: 160982875
• PubChem CID: 26189156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0406237
• LogD (pH = 7.4): 4.0482974
• Log P: 4.048396
• Molar Refractivity: 75.995 cm^3
• Polarizability: 29.073126 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false