3-(oxolan-3-ylmethoxy)propan-1-amine

• ChemBase ID: 278186
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: O1CC(COCCCN)CC1
• Canonical SMILES: NCCCOCC1COCC1
• InChI: InChI=1S/C8H17NO2/c9-3-1-4-10-6-8-2-5-11-7-8/h8H,1-7,9H2
• InChIKey: WISWWPZLAUZKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-3-ylmethoxy)propan-1-amine
• IUPAC Traditional name: 3-(oxolan-3-ylmethoxy)propan-1-amine
• Synonyms: 3-(oxolan-3-ylmethoxy)propan-1-amine

Database IDs

• MDL Number: MFCD14691704
• PubChem SID: 164334096
• PubChem CID: 53534962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6161597
• LogD (pH = 7.4): -3.1540954
• Log P: -0.59369975
• Molar Refractivity: 44.4214 cm^3
• Polarizability: 17.64941 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.523

Product Information

• Purity: 95%