{3-[(dimethylamino)methyl]phenyl}methanamine dihydrochloride

• ChemBase ID: 254321
• Molecular Formular: C10H18Cl2N2
• Molecular Mass: 237.16932
• Monoisotopic Mass: 236.08470395
• SMILES: c1(CN(C)C)cc(CN)ccc1.Cl.Cl
• Canonical SMILES: NCc1cccc(c1)CN(C)C.Cl.Cl
• InChI: InChI=1S/C10H16N2.2ClH/c1-12(2)8-10-5-3-4-9(6-10)7-11;;/h3-6H,7-8,11H2,1-2H3;2*1H
• InChIKey: DWAXNQMEKXYZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(dimethylamino)methyl]phenyl}methanamine dihydrochloride
• IUPAC Traditional name: {3-[(dimethylamino)methyl]phenyl}methanamine dihydrochloride
• Synonyms: N-[3-(aminomethyl)benzyl]-N,N-dimethylamine dihydrochloride

Database IDs

• MDL Number: MFCD10586465
• PubChem SID: 164310231
• PubChem CID: 42933691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.0704556
• LogD (pH = 7.4): -2.4671872
• Log P: 1.040411
• Molar Refractivity: 53.0741 cm^3
• Polarizability: 20.798658 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 0.928

Product Information

• Purity: 95%
• Salt Data: HCl