2-(aminomethyl)-N-benzyl-N-ethylaniline

• ChemBase ID: 49118
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: N(c1c(CN)cccc1)(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1ccccc1CN)Cc1ccccc1
• InChI: InChI=1S/C16H20N2/c1-2-18(13-14-8-4-3-5-9-14)16-11-7-6-10-15(16)12-17/h3-11H,2,12-13,17H2,1H3
• InChIKey: UTHQJRLUVKOSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N-benzyl-N-ethylaniline
• IUPAC Traditional name: 2-(aminomethyl)-N-benzyl-N-ethylaniline
• Synonyms: N-[2-(Aminomethyl)phenyl]-N-benzyl-N-ethylamine

Database IDs

• MDL Number: MFCD11195370
• PubChem SID: 162053881
• PubChem CID: 28983482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36491242
• LogD (pH = 7.4): 1.6260611
• Log P: 3.2883391
• Molar Refractivity: 78.3212 cm^3
• Polarizability: 30.034739 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false