[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](2-methylpropyl)amine dihydrochloride

• ChemBase ID: 34085
• Molecular Formular: C13H24Cl2N2O
• Molecular Mass: 295.24846
• Monoisotopic Mass: 294.12656876
• SMILES: c1(cnc(c(c1OC)C)CNCC(C)C)C.Cl.Cl
• Canonical SMILES: COc1c(C)cnc(c1C)CNCC(C)C.Cl.Cl
• InChI: InChI=1S/C13H22N2O.2ClH/c1-9(2)6-14-8-12-11(4)13(16-5)10(3)7-15-12;;/h7,9,14H,6,8H2,1-5H3;2*1H
• InChIKey: GELJNVBMEYMYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](2-methylpropyl)amine dihydrochloride
• IUPAC Traditional name: [(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](2-methylpropyl)amine dihydrochloride
• Synonyms: N-[(4-Methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-methylpropan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD12026998
• PubChem SID: 160997392
• PubChem CID: 44120521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4495512
• LogD (pH = 7.4): 1.0856708
• Log P: 2.5088687
• Molar Refractivity: 66.9167 cm^3
• Polarizability: 26.215752 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false