[(2-chlorophenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide

• ChemBase ID: 30488
• Molecular Formular: C12H17BrClNO
• Molecular Mass: 306.62648
• Monoisotopic Mass: 305.01820385
• SMILES: c1(c(Cl)cccc1)CNCC1OCCC1.Br
• Canonical SMILES: Clc1ccccc1CNCC1CCCO1.Br
• InChI: InChI=1S/C12H16ClNO.BrH/c13-12-6-2-1-4-10(12)8-14-9-11-5-3-7-15-11;/h1-2,4,6,11,14H,3,5,7-9H2;1H
• InChIKey: SQJGYNBFUUELJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide
• IUPAC Traditional name: [(2-chlorophenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide
• Synonyms: (2-Chloro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide

Database IDs

• MDL Number: MFCD11506458
• PubChem SID: 160993795
• PubChem CID: 24746786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29776394
• LogD (pH = 7.4): 1.3515067
• Log P: 2.5542283
• Molar Refractivity: 62.3655 cm^3
• Polarizability: 24.727325 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false