{3-[(tert-butoxy)methyl]phenyl}methanamine

• ChemBase ID: 268081
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: C(OCc1cc(CN)ccc1)(C)(C)C
• Canonical SMILES: NCc1cccc(c1)COC(C)(C)C
• InChI: InChI=1S/C12H19NO/c1-12(2,3)14-9-11-6-4-5-10(7-11)8-13/h4-7H,8-9,13H2,1-3H3
• InChIKey: IAYSBEGIEJQAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(tert-butoxy)methyl]phenyl}methanamine
• IUPAC Traditional name: [3-(tert-butoxymethyl)phenyl]methanamine
• Synonyms: {3-[(tert-butoxy)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD11196426
• PubChem SID: 164323991
• PubChem CID: 28996105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.95608735
• LogD (pH = 7.4): 0.0068070386
• Log P: 2.0287507
• Molar Refractivity: 59.9041 cm^3
• Polarizability: 23.616299 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.989

Product Information

• Purity: 95%