tert-butyl(3-phenylpropyl)amine

• ChemBase ID: 28997
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: C(NCCCc1ccccc1)(C)(C)C
• Canonical SMILES: CC(NCCCc1ccccc1)(C)C
• InChI: InChI=1S/C13H21N/c1-13(2,3)14-11-7-10-12-8-5-4-6-9-12/h4-6,8-9,14H,7,10-11H2,1-3H3
• InChIKey: LLNBGXGSKBEYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(3-phenylpropyl)amine
• IUPAC Traditional name: tert-butyl(3-phenylpropyl)amine
• Synonyms: N-(tert-Butyl)-3-phenyl-1-propanamine

Database IDs

• MDL Number: MFCD03210878
• PubChem SID: 160992304
• PubChem CID: 9815504

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.08382046
• LogD (pH = 7.4): 0.43857878
• Log P: 3.3187842
• Molar Refractivity: 62.4676 cm^3
• Polarizability: 24.753405 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false