4-(2-benzylphenoxy)aniline hydrochloride

• ChemBase ID: 20133
• Molecular Formular: C19H18ClNO
• Molecular Mass: 311.80532
• Monoisotopic Mass: 311.10769188
• SMILES: c1(c(Cc2ccccc2)cccc1)Oc1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1ccccc1Cc1ccccc1.Cl
• InChI: InChI=1S/C19H17NO.ClH/c20-17-10-12-18(13-11-17)21-19-9-5-4-8-16(19)14-15-6-2-1-3-7-15;/h1-13H,14,20H2;1H
• InChIKey: PKJNZQKYSMCUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-benzylphenoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(2-benzylphenoxy)aniline hydrochloride
• Synonyms: 4-(2-Benzylphenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD09879180
• PubChem SID: 160983440
• PubChem CID: 45075262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.70756
• LogD (pH = 7.4): 4.736026
• Log P: 4.736401
• Molar Refractivity: 86.7364 cm^3
• Polarizability: 33.22473 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false