(3S,4S)-1-benzyl-N,4-dimethylpiperidin-3-amine dihydrochloride

• ChemBase ID: 54372
• Molecular Formular: C14H24Cl2N2
• Molecular Mass: 291.25976
• Monoisotopic Mass: 290.13165414
• SMILES: N1(C[C@H]([C@H](CC1)C)NC)Cc1ccccc1.Cl.Cl
• Canonical SMILES: CN[C@@H]1CN(CC[C@@H]1C)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H22N2.2ClH/c1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;;/h3-7,12,14-15H,8-11H2,1-2H3;2*1H/t12-,14+;;/m0../s1
• InChIKey: CVQNXCBXFOIHLH-CIKMBUIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-benzyl-N,4-dimethylpiperidin-3-amine dihydrochloride
• IUPAC Traditional name: (3S,4S)-1-benzyl-N,4-dimethylpiperidin-3-amine dihydrochloride
• Synonyms: cis-1-Benzyl-N,4-dimethylpiperidin-3-amine dihydrochloride

Database IDs

• CAS Number: 1062580-52-2
• MDL Number: MFCD11044501
• PubChem SID: 162059135
• PubChem CID: 54758995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1664808
• LogD (pH = 7.4): -0.43967414
• Log P: 2.3807766
• Molar Refractivity: 69.0079 cm^3
• Polarizability: 27.44732 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251 °C; 249-251°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%