[4-(tert-butoxy)phenyl]methanamine

• ChemBase ID: 264082
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: O(C(C)(C)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)OC(C)(C)C
• InChI: InChI=1S/C11H17NO/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-7H,8,12H2,1-3H3
• InChIKey: HOKKUMFXFSCQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tert-butoxy)phenyl]methanamine
• IUPAC Traditional name: [4-(tert-butoxy)phenyl]methanamine
• Synonyms: [4-(tert-butoxy)phenyl]methanamine; 4-TERT-BUTOXY-BENZYLAMINE

Database IDs

• CAS Number: 84697-13-2
• MDL Number: MFCD06213869
• PubChem SID: 164319992
• PubChem CID: 3020083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.99272895
• LogD (pH = 7.4): -0.05460197
• Log P: 1.9953027
• Molar Refractivity: 54.8002 cm^3
• Polarizability: 21.758675 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%; 98%