4-(aminomethyl)-N,N,2-trimethylaniline dihydrochloride

• ChemBase ID: 272153
• Molecular Formular: C10H18Cl2N2
• Molecular Mass: 237.16932
• Monoisotopic Mass: 236.08470395
• SMILES: c1(c(cc(cc1)CN)C)N(C)C.Cl.Cl
• Canonical SMILES: NCc1ccc(c(c1)C)N(C)C.Cl.Cl
• InChI: InChI=1S/C10H16N2.2ClH/c1-8-6-9(7-11)4-5-10(8)12(2)3;;/h4-6H,7,11H2,1-3H3;2*1H
• InChIKey: BBTXSPAXGREBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N,N,2-trimethylaniline dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N,N,2-trimethylaniline dihydrochloride
• Synonyms: 4-(aminomethyl)-N,N,2-trimethylaniline dihydrochloride

Database IDs

• MDL Number: MFCD18089515
• PubChem SID: 164328063
• PubChem CID: 50988352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.356019
• LogD (pH = 7.4): -0.48119664
• Log P: 1.7204795
• Molar Refractivity: 54.0012 cm^3
• Polarizability: 20.314709 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.758

Product Information

• Purity: 95%