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

• ChemBase ID: 242674
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: C(=O)([C@H](Cc1ccccc1)N)NCCN(C)C
• Canonical SMILES: N[C@H](C(=O)NCCN(C)C)Cc1ccccc1
• InChI: InChI=1S/C13H21N3O/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)/t12-/m0/s1
• InChIKey: ZJDJWFAAXUDHKN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09725171
• PubChem SID: 164298584
• PubChem CID: 22691172

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

Physical Property

• Hydrophobicity(logP): 0.767

Product Information

• Purity: 95%