N-(2-aminoethyl)-N-ethyl-3-methylaniline

• ChemBase ID: 35680
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(N(CCN)CC)cc(ccc1)C
• Canonical SMILES: NCCN(c1cccc(c1)C)CC
• InChI: InChI=1S/C11H18N2/c1-3-13(8-7-12)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8,12H2,1-2H3
• InChIKey: FTMVEUXYYDLYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-N-ethyl-3-methylaniline
• IUPAC Traditional name: N-(2-aminoethyl)-N-ethyl-3-methylaniline
• Synonyms: N-(2-Aminoethyl)-N-ethyl-N-(3-methylphenyl)amine

Database IDs

• CAS Number: 23730-69-0
• MDL Number: MFCD00025603
• PubChem SID: 160998987
• PubChem CID: 87984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8456256
• LogD (pH = 7.4): 0.004026504
• Log P: 2.1545353
• Molar Refractivity: 58.2262 cm^3
• Polarizability: 22.166138 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