[(2-methylphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 13224
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1cncc(c1)CNCc1c(cccc1)C
• Canonical SMILES: Cc1ccccc1CNCc1cccnc1
• InChI: InChI=1S/C14H16N2/c1-12-5-2-3-7-14(12)11-16-10-13-6-4-8-15-9-13/h2-9,16H,10-11H2,1H3
• InChIKey: OIUSANOAUHEIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methylphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2-methylphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (2-Methyl-benzyl)-pyridin-3-ylmethyl-amine; [(2-methylphenyl)methyl](pyridin-3-ylmethyl)amine

Database IDs

• MDL Number: MFCD03724416
• PubChem SID: 160976531
• PubChem CID: 846157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39657587
• LogD (pH = 7.4): 1.1852382
• Log P: 2.5518167
• Molar Refractivity: 66.8029 cm^3
• Polarizability: 26.052 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.62

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%