4-(pyrrolidin-3-ylmethyl)morpholine dihydrochloride

• ChemBase ID: 48153
• Molecular Formular: C9H20Cl2N2O
• Molecular Mass: 243.1739
• Monoisotopic Mass: 242.09526863
• SMILES: N1(CC2CNCC2)CCOCC1.Cl.Cl
• Canonical SMILES: O1CCN(CC1)CC1CNCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2O.2ClH/c1-2-10-7-9(1)8-11-3-5-12-6-4-11;;/h9-10H,1-8H2;2*1H
• InChIKey: OALCDJCLGFDHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-3-ylmethyl)morpholine dihydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-3-ylmethyl)morpholine dihydrochloride
• Synonyms: 4-(3-Pyrrolidinylmethyl)morpholine dihydrochloride

Database IDs

• MDL Number: MFCD13561693
• PubChem SID: 162052916
• PubChem CID: 53409901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.701877
• LogD (pH = 7.4): -3.5566308
• Log P: -0.326984
• Molar Refractivity: 49.3372 cm^3
• Polarizability: 19.593437 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false