4-{[ethyl(methyl)amino]methyl}aniline dihydrochloride

• ChemBase ID: 235151
• Molecular Formular: C10H18Cl2N2
• Molecular Mass: 237.16932
• Monoisotopic Mass: 236.08470395
• SMILES: N(Cc1ccc(N)cc1)(CC)C.Cl.Cl
• Canonical SMILES: CCN(Cc1ccc(cc1)N)C.Cl.Cl
• InChI: InChI=1S/C10H16N2.2ClH/c1-3-12(2)8-9-4-6-10(11)7-5-9;;/h4-7H,3,8,11H2,1-2H3;2*1H
• InChIKey: ARBIIIMQLRBTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[ethyl(methyl)amino]methyl}aniline dihydrochloride
• IUPAC Traditional name: 4-{[ethyl(methyl)amino]methyl}aniline dihydrochloride
• Synonyms: 4-{[ethyl(methyl)amino]methyl}aniline dihydrochloride

Database IDs

• MDL Number: MFCD22056373
• PubChem SID: 164291061
• PubChem CID: 71755446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9408039
• LogD (pH = 7.4): -0.61269444
• Log P: 1.4425246
• Molar Refractivity: 54.0497 cm^3
• Polarizability: 20.396988 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.278

Product Information

• Purity: 95%