1-N-[3-(dimethylamino)propyl]benzene-1,4-diamine dihydrochloride

• ChemBase ID: 240316
• Molecular Formular: C11H21Cl2N3
• Molecular Mass: 266.21054
• Monoisotopic Mass: 265.11125305
• SMILES: c1(NCCCN(C)C)ccc(N)cc1.Cl.Cl
• Canonical SMILES: CN(CCCNc1ccc(cc1)N)C.Cl.Cl
• InChI: InChI=1S/C11H19N3.2ClH/c1-14(2)9-3-8-13-11-6-4-10(12)5-7-11;;/h4-7,13H,3,8-9,12H2,1-2H3;2*1H
• InChIKey: BYTJQNJJWCGEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[3-(dimethylamino)propyl]benzene-1,4-diamine dihydrochloride
• IUPAC Traditional name: 1-N-[3-(dimethylamino)propyl]benzene-1,4-diamine dihydrochloride
• Synonyms: 1-N-[3-(dimethylamino)propyl]benzene-1,4-diamine dihydrochloride

Database IDs

• MDL Number: MFCD22392114
• PubChem SID: 164296226
• PubChem CID: 71756525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3113773
• LogD (pH = 7.4): -1.3124733
• Log P: 0.69570225
• Molar Refractivity: 63.8367 cm^3
• Polarizability: 23.363918 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.947

Product Information

• Purity: 95%