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

• ChemBase ID: 33386
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(C(CCN)C)CCOCC1
• Canonical SMILES: NCCC(N1CCOCC1)C
• InChI: InChI=1S/C8H18N2O/c1-8(2-3-9)10-4-6-11-7-5-10/h8H,2-7,9H2,1H3
• InChIKey: PJRDKXUODLOYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)butan-1-amine
• IUPAC Traditional name: 3-(morpholin-4-yl)butan-1-amine
• Synonyms: 3-Morpholin-4-ylbutan-1-amine; 3-(4-morpholinyl)-1-butanamine

Database IDs

• CAS Number: 776329-10-3
• MDL Number: MFCD09971241
• PubChem SID: 160996693
• PubChem CID: 20069556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9546704
• LogD (pH = 7.4): -3.0955245
• Log P: -0.34878004
• Molar Refractivity: 46.2966 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