1-[amino(phenyl)methyl]cyclobutan-1-ol

• ChemBase ID: 795890
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1(CCC1)(O)C(c1ccccc1)N
• Canonical SMILES: NC(C1(O)CCC1)c1ccccc1
• InChI: InChI=1S/C11H15NO/c12-10(11(13)7-4-8-11)9-5-2-1-3-6-9/h1-3,5-6,10,13H,4,7-8,12H2
• InChIKey: VMDNXLHIKOSMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[amino(phenyl)methyl]cyclobutan-1-ol
• IUPAC Traditional name: 1-[amino(phenyl)methyl]cyclobutan-1-ol
• Synonyms: 1-(AMino(phenyl)Methyl)cyclobutanol

Database IDs

• CAS Number: 1378861-46-1

CALCULATED PROPERTIES

• Acid pKa: 14.242209
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6552081
• LogD (pH = 7.4): -0.5307788
• Log P: 1.3025812
• Molar Refractivity: 52.1957 cm^3
• Polarizability: 20.962397 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%