4-({[3-(dimethylamino)propyl]amino}methyl)-N,N-dimethylaniline

• ChemBase ID: 122373
• Molecular Formular: C14H25N3
• Molecular Mass: 235.3684
• Monoisotopic Mass: 235.20484782
• SMILES: c1(N(C)C)ccc(cc1)CNCCCN(C)C
• Canonical SMILES: CN(CCCNCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C14H25N3/c1-16(2)11-5-10-15-12-13-6-8-14(9-7-13)17(3)4/h6-9,15H,5,10-12H2,1-4H3
• InChIKey: RZBFKJUBQNZTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(dimethylamino)propyl]amino}methyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-({[3-(dimethylamino)propyl]amino}methyl)-N,N-dimethylaniline
• Synonyms: N1-(4-(dimethylamino)benzyl)-N3,N3-dimethylpropane-1,3-diamine

Database IDs

• PubChem SID: 162216726
• PubChem CID: 4417738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9940147
• LogD (pH = 7.4): -1.562903
• Log P: 1.7182428
• Molar Refractivity: 76.6191 cm^3
• Polarizability: 29.300697 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true