[3-(dimethylamino)propyl]({[4-(pyrrolidin-1-yl)phenyl]methyl})amine

• ChemBase ID: 122374
• Molecular Formular: C16H27N3
• Molecular Mass: 261.40568
• Monoisotopic Mass: 261.22049788
• SMILES: N1(c2ccc(cc2)CNCCCN(C)C)CCCC1
• Canonical SMILES: CN(CCCNCc1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C16H27N3/c1-18(2)11-5-10-17-14-15-6-8-16(9-7-15)19-12-3-4-13-19/h6-9,17H,3-5,10-14H2,1-2H3
• InChIKey: OLJAKKUICLEAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)propyl]({[4-(pyrrolidin-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: [3-(dimethylamino)propyl]({[4-(pyrrolidin-1-yl)phenyl]methyl})amine
• Synonyms: N1,N1-dimethyl-N3-(4-(pyrrolidin-1-yl)benzyl)propane-1,3-diamine

Database IDs

• PubChem SID: 162216727
• PubChem CID: 16394896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6019578
• LogD (pH = 7.4): -1.1548101
• Log P: 2.1240401
• Molar Refractivity: 84.1601 cm^3
• Polarizability: 32.252453 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true