1-(4-bromophenyl)pyrrolidin-3-amine

• ChemBase ID: 270099
• Molecular Formular: C10H13BrN2
• Molecular Mass: 241.12762
• Monoisotopic Mass: 240.02621043
• SMILES: N1(c2ccc(cc2)Br)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H13BrN2/c11-8-1-3-10(4-2-8)13-6-5-9(12)7-13/h1-4,9H,5-7,12H2
• InChIKey: LRHBHZLCNNQRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-(4-bromophenyl)pyrrolidin-3-amine
• Synonyms: 1-(4-bromophenyl)pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD11894490
• PubChem SID: 164326009
• PubChem CID: 50989738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0105397
• LogD (pH = 7.4): -0.3335472
• Log P: 2.0012603
• Molar Refractivity: 58.6258 cm^3
• Polarizability: 22.360662 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%