[2-(3,4-dimethylphenoxy)pyridin-4-yl]methanamine hydrochloride

• ChemBase ID: 258692
• Molecular Formular: C14H17ClN2O
• Molecular Mass: 264.75058
• Monoisotopic Mass: 264.10294085
• SMILES: c1(nccc(c1)CN)Oc1cc(c(cc1)C)C.Cl
• Canonical SMILES: NCc1ccnc(c1)Oc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C14H16N2O.ClH/c1-10-3-4-13(7-11(10)2)17-14-8-12(9-15)5-6-16-14;/h3-8H,9,15H2,1-2H3;1H
• InChIKey: SKSNIMDNDHIVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethylphenoxy)pyridin-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [2-(3,4-dimethylphenoxy)pyridin-4-yl]methanamine hydrochloride
• Synonyms: [2-(3,4-dimethylphenoxy)pyridin-4-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11802869
• PubChem SID: 164314602
• PubChem CID: 42937507

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.060076337
• LogD (pH = 7.4): 1.2496471
• Log P: 3.0029292
• Molar Refractivity: 69.0112 cm^3
• Polarizability: 26.670715 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.643

Product Information

• Purity: 95%