(2S)-1-phenylbutan-2-amine

• ChemBase ID: 2681
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: CC[C@H](N)Cc1ccccc1
• Canonical SMILES: CC[C@@H](Cc1ccccc1)N
• InChI: InChI=1S/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3/t10-/m0/s1
• InChIKey: IOLQWLOHKZENDW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-phenylbutan-2-amine
• IUPAC Traditional name: @1-benzyl-(R)-propylamine
• Synonyms: 1-Benzyl-(R)-Propylamine

Database IDs

• PubChem SID: 160966130; 46505108
• PubChem CID: 40472480

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.69314176
• LogD (pH = 7.4): -0.16898644
• Log P: 2.326773
• Molar Refractivity: 48.2292 cm^3
• Polarizability: 19.211529 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.3
• LOG S: -2.28
• Solubility (Water): 7.80e-01 g/l

DETAILS

DrugBank - DB02972

Drug information: experimental