methyl({[3-(pyridin-4-yl)phenyl]methyl})amine

• ChemBase ID: 88959
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: n1ccc(cc1)c1cccc(c1)CNC
• Canonical SMILES: CNCc1cccc(c1)c1ccncc1
• InChI: InChI=1S/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3
• InChIKey: PXCMPGTVPUZXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(pyridin-4-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(pyridin-4-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-3-(pyridin-4-yl)benzylamine; 4-{3-[(Methylamino)methyl]phenyl}pyridine; N-Methyl-1-[3-(pyridin-4-yl)phenyl]methylamine 97%; N-methyl-N-(3-pyridin-4-ylbenzyl)amine; N-Methyl(3-(pyridin-4-yl)phenyl)methanamine

Database IDs

• CAS Number: 852180-67-7
• MDL Number: MFCD07368539
• PubChem SID: 162075845
• PubChem CID: 7060574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3593881
• LogD (pH = 7.4): -0.3622482
• Log P: 1.9611475
• Molar Refractivity: 62.2853 cm^3
• Polarizability: 25.728655 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Air Sensitive/Store under Argon

Product Information

• Purity: 95%; 95+%