tert-butyl({[4-(prop-2-en-1-yloxy)phenyl]methyl})amine

• ChemBase ID: 248205
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N(C(C)(C)C)Cc1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)CNC(C)(C)C
• InChI: InChI=1S/C14H21NO/c1-5-10-16-13-8-6-12(7-9-13)11-15-14(2,3)4/h5-9,15H,1,10-11H2,2-4H3
• InChIKey: XQXWCCWVAVPCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl({[4-(prop-2-en-1-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: tert-butyl({[4-(prop-2-en-1-yloxy)phenyl]methyl})amine
• Synonyms: N-[4-(allyloxy)benzyl]-N-(tert-butyl)amine

Database IDs

• MDL Number: MFCD04561651
• PubChem SID: 164304115
• PubChem CID: 2562100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.050627317
• LogD (pH = 7.4): 0.768624
• Log P: 3.159133
• Molar Refractivity: 68.7375 cm^3
• Polarizability: 27.064974 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.44

Product Information

• Purity: 95%