[4-(3-bromophenyl)oxan-4-yl]methanamine hydrochloride

• ChemBase ID: 261036
• Molecular Formular: C12H17BrClNO
• Molecular Mass: 306.62648
• Monoisotopic Mass: 305.01820385
• SMILES: C1(c2cc(Br)ccc2)(CN)CCOCC1.Cl
• Canonical SMILES: NCC1(CCOCC1)c1cccc(c1)Br.Cl
• InChI: InChI=1S/C12H16BrNO.ClH/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12;/h1-3,8H,4-7,9,14H2;1H
• InChIKey: NVAGDFKSLDEAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-bromophenyl)oxan-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [4-(3-bromophenyl)oxan-4-yl]methanamine hydrochloride
• Synonyms: [4-(3-bromophenyl)oxan-4-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD12197282
• PubChem SID: 164316946
• PubChem CID: 45791695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90664005
• LogD (pH = 7.4): 0.06597856
• Log P: 2.0768855
• Molar Refractivity: 65.3282 cm^3
• Polarizability: 25.514402 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%