2-(aminomethyl)-N,N-diethylaniline

• ChemBase ID: 49095
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(c(CN)cccc1)N(CC)CC
• Canonical SMILES: CCN(c1ccccc1CN)CC
• InChI: InChI=1S/C11H18N2/c1-3-13(4-2)11-8-6-5-7-10(11)9-12/h5-8H,3-4,9,12H2,1-2H3
• InChIKey: XCALVTLLSKYQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N,N-diethylaniline
• IUPAC Traditional name: 2-(aminomethyl)-N,N-diethylaniline
• Synonyms: 2-(Aminomethyl)-N,N-diethylaniline

Database IDs

• MDL Number: MFCD11155581
• PubChem SID: 162053858
• PubChem CID: 10726020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0181125
• LogD (pH = 7.4): 0.25593662
• Log P: 1.920674
• Molar Refractivity: 58.4572 cm^3
• Polarizability: 22.242407 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false