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

• ChemBase ID: 30489
• Molecular Formular: C12H17BrClNO
• Molecular Mass: 306.62648
• Monoisotopic Mass: 305.01820385
• SMILES: O1C(CNCc2ccc(Cl)cc2)CCC1.Br
• Canonical SMILES: Clc1ccc(cc1)CNCC1CCCO1.Br
• InChI: InChI=1S/C12H16ClNO.BrH/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12;/h3-6,12,14H,1-2,7-9H2;1H
• InChIKey: UNUCQQOARVDMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide
• IUPAC Traditional name: [(4-chlorophenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide
• Synonyms: (4-Chloro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide

Database IDs

• MDL Number: MFCD11506459
• PubChem SID: 160993796
• PubChem CID: 24746853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54550874
• LogD (pH = 7.4): 0.80727756
• Log P: 2.5542283
• Molar Refractivity: 62.3655 cm^3
• Polarizability: 24.722755 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