4-(2-aminoethyl)-N,N-dimethylaniline dihydrochloride

• ChemBase ID: 45263
• Molecular Formular: C10H18Cl2N2
• Molecular Mass: 237.16932
• Monoisotopic Mass: 236.08470395
• SMILES: c1(N(C)C)ccc(cc1)CCN.Cl.Cl
• Canonical SMILES: NCCc1ccc(cc1)N(C)C.Cl.Cl
• InChI: InChI=1S/C10H16N2.2ClH/c1-12(2)10-5-3-9(4-6-10)7-8-11;;/h3-6H,7-8,11H2,1-2H3;2*1H
• InChIKey: IFDGRNGFANEVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-N,N-dimethylaniline dihydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)-N,N-dimethylaniline dihydrochloride
• Synonyms: [4-(2-Aminoethyl)phenyl]dimethylamine dihydrochloride

Database IDs

• MDL Number: MFCD11226483
• PubChem SID: 162050026
• PubChem CID: 25049780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6882786
• LogD (pH = 7.4): -0.8740681
• Log P: 1.4957193
• Molar Refractivity: 53.715 cm^3
• Polarizability: 20.316917 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false