2,3-dimethyl-N-(3-phenylpropyl)aniline

• ChemBase ID: 29099
• Molecular Formular: C17H21N
• Molecular Mass: 239.35534
• Monoisotopic Mass: 239.16739968
• SMILES: c1(c(NCCCc2ccccc2)cccc1C)C
• Canonical SMILES: Cc1c(NCCCc2ccccc2)cccc1C
• InChI: InChI=1S/C17H21N/c1-14-8-6-12-17(15(14)2)18-13-7-11-16-9-4-3-5-10-16/h3-6,8-10,12,18H,7,11,13H2,1-2H3
• InChIKey: USBPHLXGUACIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-(3-phenylpropyl)aniline
• IUPAC Traditional name: 2,3-dimethyl-N-(3-phenylpropyl)aniline
• Synonyms: 2,3-Dimethyl-N-(3-phenylpropyl)aniline

Database IDs

• MDL Number: MFCD10687734
• PubChem SID: 160992406
• PubChem CID: 28308347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.772731
• LogD (pH = 7.4): 4.9281774
• Log P: 4.9305696
• Molar Refractivity: 80.3028 cm^3
• Polarizability: 30.132011 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false