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

• ChemBase ID: 259116
• Molecular Formular: C10H18Cl2N2
• Molecular Mass: 237.16932
• Monoisotopic Mass: 236.08470395
• SMILES: c1(CN(C)C)c(CN)cccc1.Cl.Cl
• Canonical SMILES: NCc1ccccc1CN(C)C.Cl.Cl
• InChI: InChI=1S/C10H16N2.2ClH/c1-12(2)8-10-6-4-3-5-9(10)7-11;;/h3-6H,7-8,11H2,1-2H3;2*1H
• InChIKey: AOYNDTIHFPDCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(dimethylamino)methyl]phenyl}methanamine dihydrochloride
• IUPAC Traditional name: {2-[(dimethylamino)methyl]phenyl}methanamine dihydrochloride
• Synonyms: {2-[(dimethylamino)methyl]phenyl}methanamine dihydrochloride

Database IDs

• MDL Number: MFCD11841287
• PubChem SID: 164315026
• PubChem CID: 45595325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.006167
• LogD (pH = 7.4): -2.3367445
• Log P: 1.040411
• Molar Refractivity: 53.0741 cm^3
• Polarizability: 20.798664 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%