2-(morpholin-4-yl)butan-1-amine

• ChemBase ID: 56227
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(C(CN)CC)CCOCC1
• Canonical SMILES: CCC(N1CCOCC1)CN
• InChI: InChI=1S/C8H18N2O/c1-2-8(7-9)10-3-5-11-6-4-10/h8H,2-7,9H2,1H3
• InChIKey: ISPOVRDUODCJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)butan-1-amine
• IUPAC Traditional name: 2-(morpholin-4-yl)butan-1-amine
• Synonyms: 2-(4-Morpholinyl)-1-butanamine; 2-(4-morpholinyl)-1-butanamine; (2-Morpholin-4-ylbutyl)amine

Database IDs

• CAS Number: 953888-69-2
• MDL Number: MFCD09727564
• PubChem SID: 162060990
• PubChem CID: 16780867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.36733
• LogD (pH = 7.4): -1.8687992
• Log P: 0.11378262
• Molar Refractivity: 45.9552 cm^3
• Polarizability: 18.481222 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H18N2O

DETAILS

Sigma Aldrich - CBR00406

Other Notes
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Legal Information
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