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

• ChemBase ID: 13257
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1ccc(c(c1)CNCC1CCCO1)Cl
• Canonical SMILES: Clc1ccccc1CNCC1CCCO1
• InChI: InChI=1S/C12H16ClNO/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
• InChIKey: GPISPWNZVORYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03210836
• PubChem SID: 160976564
• PubChem CID: 3156803

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