3-(3-methylbutoxy)pyrrolidine hydrochloride

• ChemBase ID: 21010
• Molecular Formular: C9H20ClNO
• Molecular Mass: 193.7142
• Monoisotopic Mass: 193.12334195
• SMILES: N1CCC(OCCC(C)C)C1.Cl
• Canonical SMILES: CC(CCOC1CNCC1)C.Cl
• InChI: InChI=1S/C9H19NO.ClH/c1-8(2)4-6-11-9-3-5-10-7-9;/h8-10H,3-7H2,1-2H3;1H
• InChIKey: YOWLKUQPNJLSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3-methylbutoxy)pyrrolidine hydrochloride
• Synonyms: 3-(Isopentyloxy)pyrrolidine hydrochloride; 3-(3-methylbutoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD11506398
• PubChem SID: 160984317
• PubChem CID: 46735705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9149044
• LogD (pH = 7.4): -1.5339719
• Log P: 1.319266
• Molar Refractivity: 46.7257 cm^3
• Polarizability: 18.799707 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.677

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%