(4-methoxyphenyl)(pyridin-4-yl)methanamine dihydrochloride

• ChemBase ID: 16068
• Molecular Formular: C13H16Cl2N2O
• Molecular Mass: 287.18494
• Monoisotopic Mass: 286.0639685
• SMILES: C(c1ccc(cc1)OC)(c1ccncc1)N.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)N.Cl.Cl
• InChI: InChI=1S/C13H14N2O.2ClH/c1-16-12-4-2-10(3-5-12)13(14)11-6-8-15-9-7-11;;/h2-9,13H,14H2,1H3;2*1H
• InChIKey: SGLYJUKXJQASFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)(pyridin-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (4-methoxyphenyl)(pyridin-4-yl)methanamine dihydrochloride
• Synonyms: C-(4-Methoxy-phenyl)-C-pyridin-4-yl-methylamine dihydrochloride

Database IDs

• CAS Number: 889939-88-2
• MDL Number: MFCD06800958
• PubChem SID: 160979375
• PubChem CID: 45075153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3488926
• LogD (pH = 7.4): 0.07477038
• Log P: 1.5079107
• Molar Refractivity: 63.1205 cm^3
• Polarizability: 24.916773 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false