3-[(methylamino)methyl]aniline

• ChemBase ID: 124396
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1c(N)cccc1CNC
• Canonical SMILES: CNCc1cccc(c1)N
• InChI: InChI=1S/C8H12N2/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6,9H2,1H3
• InChIKey: HBLPYXIZPMDWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylamino)methyl]aniline
• IUPAC Traditional name: 3-[(methylamino)methyl]aniline
• Synonyms: 3-((methylamino)methyl)aniline

Database IDs

• PubChem SID: 162218749
• PubChem CID: 11643936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5130284
• LogD (pH = 7.4): -1.6037388
• Log P: 0.70266867
• Molar Refractivity: 44.0064 cm^3
• Polarizability: 16.70336 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true