benzyl(4-bromobutyl)(propan-2-yl)amine

• ChemBase ID: 285859
• Molecular Formular: C14H22BrN
• Molecular Mass: 284.23518
• Monoisotopic Mass: 283.09356171
• SMILES: N(Cc1ccccc1)(C(C)C)CCCCBr
• Canonical SMILES: BrCCCCN(C(C)C)Cc1ccccc1
• InChI: InChI=1S/C14H22BrN/c1-13(2)16(11-7-6-10-15)12-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
• InChIKey: UEGSBJXNWSKHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(4-bromobutyl)(propan-2-yl)amine
• IUPAC Traditional name: benzyl(4-bromobutyl)isopropylamine
• Synonyms: benzyl(4-bromobutyl)propan-2-ylamine

Database IDs

• MDL Number: MFCD14614512
• PubChem SID: 180671390
• PubChem CID: 61289330

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6485309
• LogD (pH = 7.4): 1.4931545
• Log P: 4.115333
• Molar Refractivity: 75.6049 cm^3
• Polarizability: 29.144743 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.254

Product Information

• Purity: 95%