3-[(pentyloxy)methyl]pyrrolidine hydrochloride

• ChemBase ID: 46358
• Molecular Formular: C10H22ClNO
• Molecular Mass: 207.74078
• Monoisotopic Mass: 207.13899201
• SMILES: N1CC(COCCCCC)CC1.Cl
• Canonical SMILES: CCCCCOCC1CNCC1.Cl
• InChI: InChI=1S/C10H21NO.ClH/c1-2-3-4-7-12-9-10-5-6-11-8-10;/h10-11H,2-9H2,1H3;1H
• InChIKey: YUSHOSQYNFIYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pentyloxy)methyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[(pentyloxy)methyl]pyrrolidine hydrochloride
• Synonyms: 3-[(Pentyloxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560245
• PubChem SID: 162051121
• PubChem CID: 53409474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6461138
• LogD (pH = 7.4): -1.5395043
• Log P: 1.5943642
• Molar Refractivity: 51.7617 cm^3
• Polarizability: 20.644295 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false