[1-(3-bromophenyl)cyclobutyl]methanamine

• ChemBase ID: 262140
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: C1(c2cc(Br)ccc2)(CN)CCC1
• Canonical SMILES: NCC1(CCC1)c1cccc(c1)Br
• InChI: InChI=1S/C11H14BrN/c12-10-4-1-3-9(7-10)11(8-13)5-2-6-11/h1,3-4,7H,2,5-6,8,13H2
• InChIKey: KNGDQEVWRCWFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-bromophenyl)cyclobutyl]methanamine
• IUPAC Traditional name: [1-(3-bromophenyl)cyclobutyl]methanamine
• Synonyms: [1-(3-bromophenyl)cyclobutyl]methanamine

Database IDs

• MDL Number: MFCD11642693
• PubChem SID: 164318050
• PubChem CID: 17999158

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.103892185
• LogD (pH = 7.4): 0.86422926
• Log P: 2.8802445
• Molar Refractivity: 58.5777 cm^3
• Polarizability: 22.950098 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.289

Product Information

• Purity: 95%