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

• ChemBase ID: 31685
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(C(C(C)C)CN)CCOCC1
• Canonical SMILES: NCC(N1CCOCC1)C(C)C
• InChI: InChI=1S/C9H20N2O/c1-8(2)9(7-10)11-3-5-12-6-4-11/h8-9H,3-7,10H2,1-2H3
• InChIKey: KUZCEYDTUIJKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(morpholin-4-yl)butan-1-amine
• IUPAC Traditional name: 3-methyl-2-(morpholin-4-yl)butan-1-amine
• Synonyms: 3-Methyl-2-morpholin-4-yl-butylamine; 3-methyl-2-morpholin-4-ylbutan-1-amine

Database IDs

• MDL Number: MFCD08444596
• PubChem SID: 160994992
• PubChem CID: 16227933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1914158
• LogD (pH = 7.4): -1.5157608
• Log P: 0.47875544
• Molar Refractivity: 50.4268 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.906

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%