3,3-dimethyl-1-phenylbutan-1-amine

• ChemBase ID: 257732
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: C(CC(C)(C)C)(c1ccccc1)N
• Canonical SMILES: NC(c1ccccc1)CC(C)(C)C
• InChI: InChI=1S/C12H19N/c1-12(2,3)9-11(13)10-7-5-4-6-8-10/h4-8,11H,9,13H2,1-3H3
• InChIKey: XWNKOGFRWAPVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-phenylbutan-1-amine
• IUPAC Traditional name: 3,3-dimethyl-1-phenylbutan-1-amine
• Synonyms: 3,3-dimethyl-1-phenylbutan-1-amine

Database IDs

• MDL Number: MFCD09809111
• PubChem SID: 164313642
• PubChem CID: 21941691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.062182393
• LogD (pH = 7.4): 0.7995158
• Log P: 3.0697465
• Molar Refractivity: 57.0989 cm^3
• Polarizability: 22.984312 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.259

Product Information

• Purity: 95%