N-[(4-methoxyphenyl)methyl]pyridin-2-amine

• ChemBase ID: 34801
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1(ncccc1)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1ccccn1
• InChI: InChI=1S/C13H14N2O/c1-16-12-7-5-11(6-8-12)10-15-13-4-2-3-9-14-13/h2-9H,10H2,1H3,(H,14,15)
• InChIKey: SMJGJENXFSWIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• Synonyms: N-(4-Methoxybenzyl)pyridin-2-amine; 2-(p-METHOXYBENZYL)AMINOPYRIDINE

Database IDs

• CAS Number: 52818-63-0
• MDL Number: MFCD00006252
• PubChem SID: 160998108
• PubChem CID: 97452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.408929
• LogD (pH = 7.4): 2.328807
• Log P: 2.389611
• Molar Refractivity: 65.4842 cm^3
• Polarizability: 24.527084 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05208390

MP Biomedicals Rare Chemical collection