[1-(3-methoxypropyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 24327
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CC(CC1)CN)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CN
• InChI: InChI=1S/C9H20N2O/c1-12-6-2-4-11-5-3-9(7-10)8-11/h9H,2-8,10H2,1H3
• InChIKey: FURWGAXOMMXUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methoxypropyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(3-methoxypropyl)pyrrolidin-3-yl]methanamine
• Synonyms: 1-[1-(3-Methoxypropyl)pyrrolidin-3-yl]methanamine; [1-(3-Methoxypropyl)-3-pyrrolidinyl]methanamine; 1-[1-(3-methoxypropyl)pyrrolidin-3-yl]methanamine

Database IDs

• CAS Number: 914202-87-2
• MDL Number: MFCD09759248
• PubChem SID: 160987634
• PubChem CID: 17389974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.7357383
• LogD (pH = 7.4): -4.780551
• Log P: -0.5280797
• Molar Refractivity: 51.397 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H20N2O

DETAILS

Sigma Aldrich - CBR00549

Other Notes
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Legal Information
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