2-amino-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide dihydrochloride

• ChemBase ID: 49598
• Molecular Formular: C13H23Cl2N3O
• Molecular Mass: 308.24722
• Monoisotopic Mass: 307.12181773
• SMILES: C(=O)(C(Cc1ccccc1)N)NCCN(C)C.Cl.Cl
• Canonical SMILES: NC(C(=O)NCCN(C)C)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H21N3O.2ClH/c1-16(2)9-8-15-13(17)12(14)10-11-6-4-3-5-7-11;;/h3-7,12H,8-10,14H2,1-2H3,(H,15,17);2*1H
• InChIKey: JIWOGZDOLSRFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide dihydrochloride
• Synonyms: 2-Amino-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide dihydrochloride

Database IDs

• MDL Number: MFCD13562565
• PubChem SID: 162054361
• PubChem CID: 53409077

CALCULATED PROPERTIES

• Acid pKa: 15.890086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.772021
• LogD (pH = 7.4): -1.329782
• Log P: 0.51299304
• Molar Refractivity: 69.8543 cm^3
• Polarizability: 27.488018 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false