N,N-diethyl-4-[(methylamino)methyl]aniline

• ChemBase ID: 250507
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: c1(N(CC)CC)ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C12H20N2/c1-4-14(5-2)12-8-6-11(7-9-12)10-13-3/h6-9,13H,4-5,10H2,1-3H3
• InChIKey: YNVPIIUJOMQLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-[(methylamino)methyl]aniline
• IUPAC Traditional name: N,N-diethyl-4-[(methylamino)methyl]aniline
• Synonyms: N,N-diethyl-4-[(methylamino)methyl]aniline

Database IDs

• MDL Number: MFCD07348593
• PubChem SID: 164306417
• PubChem CID: 4719429

CALCULATED PROPERTIES

• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0629357
• LogD (pH = 7.4): -0.0013096874
• Log P: 2.3532543
• Molar Refractivity: 63.2318 cm^3
• Polarizability: 24.089005 Å^3

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 2.733

Product Information

• Purity: 95%