1-(3-bromophenyl)cyclobutan-1-amine

• ChemBase ID: 262096
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: C1(c2cc(Br)ccc2)(N)CCC1
• Canonical SMILES: Brc1cccc(c1)C1(N)CCC1
• InChI: InChI=1S/C10H12BrN/c11-9-4-1-3-8(7-9)10(12)5-2-6-10/h1,3-4,7H,2,5-6,12H2
• InChIKey: WIXMLWFYSVFSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)cyclobutan-1-amine
• IUPAC Traditional name: 1-(3-bromophenyl)cyclobutan-1-amine
• Synonyms: 1-(3-bromophenyl)cyclobutan-1-amine; 1-(3-BROMOPHENYL)CYCLOBUTANAMINE

Database IDs

• CAS Number: 1098349-39-3
• MDL Number: MFCD09910042
• PubChem SID: 164318006
• PubChem CID: 43345659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30469868
• LogD (pH = 7.4): 0.4483752
• Log P: 2.7016687
• Molar Refractivity: 53.856 cm^3
• Polarizability: 21.193178 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.86

Product Information

• Purity: 95%; 98%