N-benzyl-3-(3-phenylpropoxy)aniline

• ChemBase ID: 29586
• Molecular Formular: C22H23NO
• Molecular Mass: 317.42412
• Monoisotopic Mass: 317.17796436
• SMILES: N(c1cc(OCCCc2ccccc2)ccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCOc1cccc(c1)NCc1ccccc1
• InChI: InChI=1S/C22H23NO/c1-3-9-19(10-4-1)13-8-16-24-22-15-7-14-21(17-22)23-18-20-11-5-2-6-12-20/h1-7,9-12,14-15,17,23H,8,13,16,18H2
• InChIKey: WONYJRAIWQUYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-benzyl-3-(3-phenylpropoxy)aniline
• Synonyms: N-Benzyl-3-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688181
• PubChem SID: 160992893
• PubChem CID: 28308932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.466491
• LogD (pH = 7.4): 5.4704776
• Log P: 5.4705286
• Molar Refractivity: 101.2962 cm^3
• Polarizability: 38.70585 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false