3-(4-tert-butylphenyl)propan-1-amine

• ChemBase ID: 808731
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: C(CCc1ccc(cc1)C(C)(C)C)N
• Canonical SMILES: NCCCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H21N/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-9H,4-5,10,14H2,1-3H3
• InChIKey: OHGDOTWHVKSMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)propan-1-amine
• IUPAC Traditional name: 3-(4-tert-butylphenyl)propan-1-amine
• Synonyms: 3-(4-TERT-BUTYLPHENYL)PROPAN-1-AMINE

Database IDs

• CAS Number: 800395-53-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.35731092
• LogD (pH = 7.4): 0.879768
• Log P: 3.3773005
• Molar Refractivity: 62.5533 cm^3
• Polarizability: 24.66821 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%