4-[(benzylamino)methyl]-N,N-dimethylaniline

• ChemBase ID: 13198
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: c1c(ccc(c1)N(C)C)CNCc1ccccc1
• Canonical SMILES: CN(c1ccc(cc1)CNCc1ccccc1)C
• InChI: InChI=1S/C16H20N2/c1-18(2)16-10-8-15(9-11-16)13-17-12-14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3
• InChIKey: RIGVUXXPGPTPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(benzylamino)methyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[(benzylamino)methyl]-N,N-dimethylaniline
• Synonyms: [4-(Benzylamino-methyl)-phenyl]-dimethyl-amine

Database IDs

• MDL Number: MFCD00444227
• PubChem SID: 160976505
• PubChem CID: 1075942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20505027
• LogD (pH = 7.4): 1.5477601
• Log P: 3.3641117
• Molar Refractivity: 78.3472 cm^3
• Polarizability: 30.035042 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false