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

• ChemBase ID: 266328
• Molecular Formular: C11H20Cl2N2
• Molecular Mass: 251.1959
• Monoisotopic Mass: 250.10035401
• SMILES: c1(N(C)C)ccc(CC(N)C)cc1.Cl.Cl
• Canonical SMILES: CC(Cc1ccc(cc1)N(C)C)N.Cl.Cl
• InChI: InChI=1S/C11H18N2.2ClH/c1-9(12)8-10-4-6-11(7-5-10)13(2)3;;/h4-7,9H,8,12H2,1-3H3;2*1H
• InChIKey: NWQNCALMMPMUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopropyl)-N,N-dimethylaniline dihydrochloride
• IUPAC Traditional name: 4-(2-aminopropyl)-N,N-dimethylaniline dihydrochloride
• Synonyms: 4-(2-aminopropyl)-N,N-dimethylaniline dihydrochloride

Database IDs

• MDL Number: MFCD01708277
• PubChem SID: 164322238
• PubChem CID: 3043611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2750362
• LogD (pH = 7.4): -0.6188601
• Log P: 1.9122944
• Molar Refractivity: 58.1338 cm^3
• Polarizability: 22.16357 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.907

Product Information

• Purity: 95%