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

• ChemBase ID: 172905
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1ccnc(c1)N(Cc1ccc(cc1)OC)CCN
• Canonical SMILES: NCCN(c1ccccn1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C15H19N3O/c1-19-14-7-5-13(6-8-14)12-18(11-9-16)15-4-2-3-10-17-15/h2-8,10H,9,11-12,16H2,1H3
• InChIKey: VMLPCYUUEHZGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• IUPAC Traditional name: N-(2-aminoethyl)-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
• Synonyms: N-[(4-Methoxyphenyl)methyl]-N-2-pyridinyl-1,2-ethanediamine; N-(4-Methoxybenzyl)-N-2-pyridinyl-1,2-ethanediamine

Database IDs

• CAS Number: 109912-28-9
• PubChem SID: 164228815
• PubChem CID: 4450330

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8515166
• LogD (pH = 7.4): 0.078031644
• Log P: 2.2278929
• Molar Refractivity: 77.6688 cm^3
• Polarizability: 29.739826 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator