2-(3-phenylpropoxy)aniline hydrochloride

• ChemBase ID: 54760
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c1(c(OCCCc2ccccc2)cccc1)N.Cl
• Canonical SMILES: Nc1ccccc1OCCCc1ccccc1.Cl
• InChI: InChI=1S/C15H17NO.ClH/c16-14-10-4-5-11-15(14)17-12-6-9-13-7-2-1-3-8-13;/h1-5,7-8,10-11H,6,9,12,16H2;1H
• InChIKey: LGCBWSFTCFXMBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropoxy)aniline hydrochloride
• IUPAC Traditional name: 2-(3-phenylpropoxy)aniline hydrochloride
• Synonyms: [2-(3-Phenylpropoxy)phenyl]amine hydrochloride

Database IDs

• CAS Number: 108715-56-6
• MDL Number: MFCD08559357
• PubChem SID: 162059523
• PubChem CID: 16641313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4087193
• LogD (pH = 7.4): 3.4438841
• Log P: 3.4443517
• Molar Refractivity: 71.1902 cm^3
• Polarizability: 27.225777 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