4-bromo-N-(oxolan-2-ylmethyl)aniline

• ChemBase ID: 262667
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: N(c1ccc(Br)cc1)CC1OCCC1
• Canonical SMILES: Brc1ccc(cc1)NCC1CCCO1
• InChI: InChI=1S/C11H14BrNO/c12-9-3-5-10(6-4-9)13-8-11-2-1-7-14-11/h3-6,11,13H,1-2,7-8H2
• InChIKey: XVAFMXUEHRLQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(oxolan-2-ylmethyl)aniline
• IUPAC Traditional name: 4-bromo-N-(oxolan-2-ylmethyl)aniline
• Synonyms: 4-bromo-N-(oxolan-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11153110
• PubChem SID: 164318577
• PubChem CID: 43179928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6160305
• LogD (pH = 7.4): 2.633143
• Log P: 2.6333656
• Molar Refractivity: 62.1293 cm^3
• Polarizability: 23.402433 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.268

Product Information

• Purity: 95%