(3S,4R)-1-methyl-4-{3-[(methylamino)methyl]phenyl}pyrrolidine-3-carboxamide dihydrochloride

• ChemBase ID: 62189
• Molecular Formular: C14H23Cl2N3O
• Molecular Mass: 320.25792
• Monoisotopic Mass: 319.12181773
• SMILES: [C@@H]1([C@H](c2cc(CNC)ccc2)CN(C1)C)C(=O)N.Cl.Cl
• Canonical SMILES: CNCc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)N)C.Cl.Cl
• InChI: InChI=1S/C14H21N3O.2ClH/c1-16-7-10-4-3-5-11(6-10)12-8-17(2)9-13(12)14(15)18;;/h3-6,12-13,16H,7-9H2,1-2H3,(H2,15,18);2*1H/t12-,13+;;/m0../s1
• InChIKey: LXKXBVDQBYGQPC-CQSOCPNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-methyl-4-{3-[(methylamino)methyl]phenyl}pyrrolidine-3-carboxamide dihydrochloride
• IUPAC Traditional name: (3S,4R)-1-methyl-4-{3-[(methylamino)methyl]phenyl}pyrrolidine-3-carboxamide dihydrochloride
• Synonyms: (3S,4R)-1-Methyl-4-(3-methylaminomethyl-phenyl)-pyrrolidine-3-carboxylic acid amide dihydrochloride

Database IDs

• MDL Number: MFCD21605826
• PubChem SID: 162027928
• PubChem CID: 71298574

CALCULATED PROPERTIES

• Acid pKa: 16.570898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.240547
• LogD (pH = 7.4): -3.7555647
• Log P: 0.22480193
• Molar Refractivity: 73.2518 cm^3
• Polarizability: 28.592934 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false