(2S)-2-amino-N,3-dimethyl-N-[2-(pyridin-4-yl)ethyl]butanamide dihydrochloride

• ChemBase ID: 242923
• Molecular Formular: C13H23Cl2N3O
• Molecular Mass: 308.24722
• Monoisotopic Mass: 307.12181773
• SMILES: C(=O)([C@@H](N)C(C)C)N(CCc1ccncc1)C.Cl.Cl
• Canonical SMILES: N[C@H](C(=O)N(CCc1ccncc1)C)C(C)C.Cl.Cl
• InChI: InChI=1S/C13H21N3O.2ClH/c1-10(2)12(14)13(17)16(3)9-6-11-4-7-15-8-5-11;;/h4-5,7-8,10,12H,6,9,14H2,1-3H3;2*1H/t12-;;/m0../s1
• InChIKey: LSRWHNSCNLZZAO-LTCKWSDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N,3-dimethyl-N-[2-(pyridin-4-yl)ethyl]butanamide dihydrochloride
• IUPAC Traditional name: (2S)-2-amino-N,3-dimethyl-N-[2-(pyridin-4-yl)ethyl]butanamide dihydrochloride
• Synonyms: (2S)-2-amino-N,3-dimethyl-N-[2-(pyridin-4-yl)ethyl]butanamide dihydrochloride

Database IDs

• MDL Number: MFCD22578547
• PubChem SID: 164298833
• PubChem CID: 71757116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.091122
• LogD (pH = 7.4): -0.3920485
• Log P: 0.7446553
• Molar Refractivity: 68.3192 cm^3
• Polarizability: 26.894842 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.662

Product Information

• Purity: 95%