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

• ChemBase ID: 49780
• Molecular Formular: C14H25Cl2N3O
• Molecular Mass: 322.2738
• Monoisotopic Mass: 321.1374678
• SMILES: C(=O)(C(Cc1ccccc1)N)NCCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCNC(=O)C(Cc1ccccc1)N)C.Cl.Cl
• InChI: InChI=1S/C14H23N3O.2ClH/c1-17(2)10-6-9-16-14(18)13(15)11-12-7-4-3-5-8-12;;/h3-5,7-8,13H,6,9-11,15H2,1-2H3,(H,16,18);2*1H
• InChIKey: PMSLDVXJPWMCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562677
• PubChem SID: 162054543
• PubChem CID: 53409080

CALCULATED PROPERTIES

• Acid pKa: 15.970995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.1479607
• LogD (pH = 7.4): -2.022991
• Log P: 0.57295275
• Molar Refractivity: 74.7197 cm^3
• Polarizability: 29.33286 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false