5-(aminomethyl)-N-methyl-N-phenylpyridin-2-amine

• ChemBase ID: 259008
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: c1(ncc(cc1)CN)N(c1ccccc1)C
• Canonical SMILES: NCc1ccc(nc1)N(c1ccccc1)C
• InChI: InChI=1S/C13H15N3/c1-16(12-5-3-2-4-6-12)13-8-7-11(9-14)10-15-13/h2-8,10H,9,14H2,1H3
• InChIKey: XULMOBOQMHFIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-N-methyl-N-phenylpyridin-2-amine
• IUPAC Traditional name: 5-(aminomethyl)-N-methyl-N-phenylpyridin-2-amine
• Synonyms: 5-(aminomethyl)-N-methyl-N-phenylpyridin-2-amine

Database IDs

• MDL Number: MFCD09049335
• PubChem SID: 164314918
• PubChem CID: 16776884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8210941
• LogD (pH = 7.4): 0.30399185
• Log P: 2.1394012
• Molar Refractivity: 66.0709 cm^3
• Polarizability: 25.397913 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.08

Product Information

• Purity: 95%