phenyl(pyridin-4-yl)methanamine

• ChemBase ID: 16456
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: c1(C(c2ccncc2)N)ccccc1
• Canonical SMILES: NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C12H12N2/c13-12(10-4-2-1-3-5-10)11-6-8-14-9-7-11/h1-9,12H,13H2
• InChIKey: DNIOUOCUBMTIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(pyridin-4-yl)methanamine
• IUPAC Traditional name: phenyl(pyridin-4-yl)methanamine
• Synonyms: C-Phenyl-C-pyridin-4-yl-methylamine; 1-phenyl-1-pyridin-4-ylmethanamine; Phenyl(pyridin-4-yl)methanamine

Database IDs

• CAS Number: 58088-57-6
• MDL Number: MFCD06589768
• PubChem SID: 160979763
• PubChem CID: 3124258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1942154
• LogD (pH = 7.4): 0.22400853
• Log P: 1.6655821
• Molar Refractivity: 56.6573 cm^3
• Polarizability: 22.436573 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 0.945

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%