{2-[(1-benzylpiperidin-4-yl)amino]ethyl}dimethylamine dihydrochloride

• ChemBase ID: 55676
• Molecular Formular: C16H29Cl2N3
• Molecular Mass: 334.32756
• Monoisotopic Mass: 333.1738533
• SMILES: N1(Cc2ccccc2)CCC(CC1)NCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCNC1CCN(CC1)Cc1ccccc1)C.Cl.Cl
• InChI: InChI=1S/C16H27N3.2ClH/c1-18(2)13-10-17-16-8-11-19(12-9-16)14-15-6-4-3-5-7-15;;/h3-7,16-17H,8-14H2,1-2H3;2*1H
• InChIKey: NLNMOZUNMRUVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1-benzylpiperidin-4-yl)amino]ethyl}dimethylamine dihydrochloride
• IUPAC Traditional name: {2-[(1-benzylpiperidin-4-yl)amino]ethyl}dimethylamine dihydrochloride
• Synonyms: N'-(1-Benzylpiperidin-4-yl)-N,N-dimethylethane-1,2-diamine dihydrochloride

Database IDs

• MDL Number: MFCD18071374
• PubChem SID: 162060439
• PubChem CID: 56773695

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.621242
• LogD (pH = 7.4): -1.6583737
• Log P: 1.5770453
• Molar Refractivity: 82.7762 cm^3
• Polarizability: 32.657967 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false