3-(octyloxy)propan-1-amine hydrochloride

• ChemBase ID: 264873
• Molecular Formular: C11H26ClNO
• Molecular Mass: 223.78324
• Monoisotopic Mass: 223.17029214
• SMILES: Cl.NCCCOCCCCCCCC
• Canonical SMILES: CCCCCCCCOCCCN.Cl
• InChI: InChI=1S/C11H25NO.ClH/c1-2-3-4-5-6-7-10-13-11-8-9-12;/h2-12H2,1H3;1H
• InChIKey: NFEFISALQVOVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(octyloxy)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(octyloxy)propan-1-amine hydrochloride
• Synonyms: 3-(octyloxy)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD14705662
• PubChem SID: 164320783
• PubChem CID: 47002313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.532761
• LogD (pH = 7.4): -0.07069679
• Log P: 2.4896991
• Molar Refractivity: 58.1053 cm^3
• Polarizability: 23.225904 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 3.358

Product Information

• Purity: 95%