{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)amine

• ChemBase ID: 58146
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: C1C(CCN1CCOC)CNC
• Canonical SMILES: CNCC1CCN(C1)CCOC
• InChI: InChI=1S/C9H20N2O/c1-10-7-9-3-4-11(8-9)5-6-12-2/h9-10H,3-8H2,1-2H3
• InChIKey: NSEJMPYQHVGIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)amine
• Synonyms: 1-[1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine; {[1-(2-Methoxyethyl)pyrrolidin-3-yl]-methyl}methylamine

Database IDs

• CAS Number: 910442-18-1
• MDL Number: MFCD08059733
• PubChem SID: 162062909
• PubChem CID: 17998751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.9249167
• LogD (pH = 7.4): -3.8572335
• Log P: -0.15545905
• Molar Refractivity: 51.3062 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false