1-[(3-bromophenyl)methyl]-2-methylpyrrolidine

• ChemBase ID: 285951
• Molecular Formular: C12H16BrN
• Molecular Mass: 254.16614
• Monoisotopic Mass: 253.04661152
• SMILES: N1(Cc2cc(Br)ccc2)C(CCC1)C
• Canonical SMILES: Brc1cccc(c1)CN1CCCC1C
• InChI: InChI=1S/C12H16BrN/c1-10-4-3-7-14(10)9-11-5-2-6-12(13)8-11/h2,5-6,8,10H,3-4,7,9H2,1H3
• InChIKey: JOGBIPHDSPEGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]-2-methylpyrrolidine
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]-2-methylpyrrolidine
• Synonyms: 1-[(3-bromophenyl)methyl]-2-methylpyrrolidine

Database IDs

• MDL Number: MFCD14686368
• PubChem SID: 180671482
• PubChem CID: 61532170

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9939605
• LogD (pH = 7.4): 2.7625985
• Log P: 3.5057676
• Molar Refractivity: 64.1833 cm^3
• Polarizability: 24.85398 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.992

Product Information

• Purity: 95%