3-(3-phenylpropoxy)pyrrolidine hydrochloride

• ChemBase ID: 21012
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N1CCC(OCCCc2ccccc2)C1.Cl
• Canonical SMILES: C(OC1CNCC1)CCc1ccccc1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-2-5-12(6-3-1)7-4-10-15-13-8-9-14-11-13;/h1-3,5-6,13-14H,4,7-11H2;1H
• InChIKey: FYTFMXJNQUVNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenylpropoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3-phenylpropoxy)pyrrolidine hydrochloride
• Synonyms: 3-(3-Phenylpropoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD09997067
• PubChem SID: 160984319
• PubChem CID: 46735706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0681195
• LogD (pH = 7.4): -0.68718696
• Log P: 2.166051
• Molar Refractivity: 62.2721 cm^3
• Polarizability: 24.653996 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.167

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%