5-(aminomethyl)-4-(methoxymethyl)-2-methylpyridin-3-amine dihydrochloride

• ChemBase ID: 121905
• Molecular Formular: C9H17Cl2N3O
• Molecular Mass: 254.15678
• Monoisotopic Mass: 253.07486754
• SMILES: c1(c(c(ncc1CN)C)N)COC.Cl.Cl
• Canonical SMILES: COCc1c(CN)cnc(c1N)C.Cl.Cl
• InChI: InChI=1S/C9H15N3O.2ClH/c1-6-9(11)8(5-13-2)7(3-10)4-12-6;;/h4H,3,5,10-11H2,1-2H3;2*1H
• InChIKey: WHBVCXDIJIMUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-4-(methoxymethyl)-2-methylpyridin-3-amine dihydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-4-(methoxymethyl)-2-methylpyridin-3-amine dihydrochloride
• Synonyms: 5-(aminomethyl)-4-(methoxymethyl)-2-methylpyridin-3-amine dihydrochloride

Database IDs

• PubChem SID: 162216258
• PubChem CID: 51051858

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9181695
• LogD (pH = 7.4): -2.7523656
• Log P: -0.9404372
• Molar Refractivity: 53.2335 cm^3
• Polarizability: 20.06678 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds