2-methoxybutan-1-amine

• ChemBase ID: 18685
• Molecular Formular: C5H13NO
• Molecular Mass: 103.16282
• Monoisotopic Mass: 103.09971404
• SMILES: NCC(OC)CC
• Canonical SMILES: CCC(OC)CN
• InChI: InChI=1S/C5H13NO/c1-3-5(4-6)7-2/h5H,3-4,6H2,1-2H3
• InChIKey: VUZDMYKIULCESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxybutan-1-amine
• IUPAC Traditional name: 2-methoxybutan-1-amine
• Synonyms: (2-methoxybutyl)amine; 2-Methoxy-butylamine

Database IDs

• CAS Number: 89282-64-4
• MDL Number: MFCD06247961
• PubChem SID: 160981992
• PubChem CID: 17178037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.720364
• LogD (pH = 7.4): -1.7742716
• Log P: 0.26666304
• Molar Refractivity: 29.9051 cm^3
• Polarizability: 12.157154 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false