1-[(1-aminopropan-2-yl)oxy]-4-bromobenzene

• ChemBase ID: 284275
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: O(c1ccc(Br)cc1)C(CN)C
• Canonical SMILES: NCC(Oc1ccc(cc1)Br)C
• InChI: InChI=1S/C9H12BrNO/c1-7(6-11)12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3
• InChIKey: ZGLQWIALATZXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-aminopropan-2-yl)oxy]-4-bromobenzene; 2-(4-bromophenoxy)propan-1-amine
• IUPAC Traditional name: 1-[(1-aminopropan-2-yl)oxy]-4-bromobenzene; 2-(4-bromophenoxy)propan-1-amine
• Synonyms: 1-[(1-aminopropan-2-yl)oxy]-4-bromobenzene; 2-(4-BROMO-PHENOXY)-PROPYLAMINE

Database IDs

• CAS Number: 886763-33-3
• MDL Number: MFCD07374148
• PubChem SID: 180669806
• PubChem CID: 22388589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.76423347
• LogD (pH = 7.4): 0.30651447
• Log P: 2.2039185
• Molar Refractivity: 52.5126 cm^3
• Polarizability: 20.810192 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.574

Product Information

• Purity: 95%; 98%