1-phenylbutan-2-amine

• ChemBase ID: 128930
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: NC(Cc1ccccc1)CC
• Canonical SMILES: CCC(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
• InChIKey: IOLQWLOHKZENDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylbutan-2-amine
• IUPAC Traditional name: phenylisobutylamine
• Synonyms: Phenylisobutylamine; 1-phenylbutan-2-amine

Database IDs

• CAS Number: 53309-89-0
• MDL Number: MFCD00540486
• PubChem SID: 162223232
• PubChem CID: 103771
• Chemspider ID: 93687
• Wikipedia Title: Phenylisobutylamine

CALCULATED PROPERTIES

• 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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.271

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled (in certain circumstances, may be illegal under the Federal Analogue Act in the United States and under similar bills in other countries)

Product Information

• Purity: 95%