(3-{[methyl(propan-2-yl)amino]methyl}phenyl)methanamine dihydrochloride

• ChemBase ID: 262420
• Molecular Formular: C12H22Cl2N2
• Molecular Mass: 265.22248
• Monoisotopic Mass: 264.11600407
• SMILES: N(Cc1cc(CN)ccc1)(C(C)C)C.Cl.Cl
• Canonical SMILES: NCc1cccc(c1)CN(C(C)C)C.Cl.Cl
• InChI: InChI=1S/C12H20N2.2ClH/c1-10(2)14(3)9-12-6-4-5-11(7-12)8-13;;/h4-7,10H,8-9,13H2,1-3H3;2*1H
• InChIKey: GSZIOAUKVFNRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[methyl(propan-2-yl)amino]methyl}phenyl)methanamine dihydrochloride
• IUPAC Traditional name: (3-{[isopropyl(methyl)amino]methyl}phenyl)methanamine dihydrochloride
• Synonyms: (3-{[methyl(propan-2-yl)amino]methyl}phenyl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD12913157
• PubChem SID: 164318330
• PubChem CID: 45792065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.531498
• LogD (pH = 7.4): -2.2329242
• Log P: 1.813794
• Molar Refractivity: 62.2415 cm^3
• Polarizability: 24.492739 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%