[(2-methylphenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 15655
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1ccc(c(c1)C)CNCc1ccncc1
• Canonical SMILES: Cc1ccccc1CNCc1ccncc1
• InChI: InChI=1S/C14H16N2/c1-12-4-2-3-5-14(12)11-16-10-13-6-8-15-9-7-13/h2-9,16H,10-11H2,1H3
• InChIKey: BAQUMWQESDDFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methylphenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(2-methylphenyl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: (2-methylbenzyl)(4-pyridinylmethyl)amine hydrochloride; (2-Methylbenzyl)(pyridin-4-ylmethyl)amine

Database IDs

• CAS Number: 880809-54-1
• MDL Number: MFCD07110519; MFCD06800991
• PubChem SID: 160978962
• PubChem CID: 4719738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44122
• LogD (pH = 7.4): 1.092725
• Log P: 2.5518167
• Molar Refractivity: 66.8029 cm^3
• Polarizability: 26.051735 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false