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

• ChemBase ID: 13266
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1c(ccc(c1)CNCC1CCCO1)Cl
• Canonical SMILES: Clc1ccc(cc1)CNCC1CCCO1
• InChI: InChI=1S/C12H16ClNO/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
• InChIKey: SDLUZQHCUUASSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02026474
• PubChem SID: 160976573
• PubChem CID: 3156805

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