[1-(3-bromophenyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 263505
• Molecular Formular: C11H15BrN2
• Molecular Mass: 255.1542
• Monoisotopic Mass: 254.04186049
• SMILES: N1(c2cc(Br)ccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1cccc(c1)Br
• InChI: InChI=1S/C11H15BrN2/c12-10-2-1-3-11(6-10)14-5-4-9(7-13)8-14/h1-3,6,9H,4-5,7-8,13H2
• InChIKey: BUABTOHPKFPMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09939797
• PubChem SID: 164319415
• PubChem CID: 24700770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8932049
• LogD (pH = 7.4): -0.21645597
• Log P: 2.118809
• Molar Refractivity: 63.6094 cm^3
• Polarizability: 24.187407 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.087

Product Information

• Purity: 95%