1-(3-aminopropoxy)-4-bromobenzene

• ChemBase ID: 281697
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(Br)ccc(cc1)OCCCN
• Canonical SMILES: NCCCOc1ccc(cc1)Br
• InChI: InChI=1S/C9H12BrNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,6-7,11H2
• InChIKey: HSHILPPZSQVWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-4-bromobenzene
• IUPAC Traditional name: 1-(3-aminopropoxy)-4-bromobenzene
• Synonyms: 1-(3-aminopropoxy)-4-bromobenzene

Database IDs

• MDL Number: MFCD09944041
• PubChem SID: 180667228
• PubChem CID: 24704711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1690212
• LogD (pH = 7.4): -0.5706396
• Log P: 1.8473032
• Molar Refractivity: 52.9592 cm^3
• Polarizability: 20.810396 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%