2-methoxybutan-1-amine hydrochloride

• ChemBase ID: 15421
• Molecular Formular: C5H14ClNO
• Molecular Mass: 139.62376
• Monoisotopic Mass: 139.07639175
• SMILES: NCC(CC)OC.Cl
• Canonical SMILES: CCC(OC)CN.Cl
• InChI: InChI=1S/C5H13NO.ClH/c1-3-5(4-6)7-2;/h5H,3-4,6H2,1-2H3;1H
• InChIKey: RGSZAKKDYBBCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxybutan-1-amine hydrochloride
• IUPAC Traditional name: 2-methoxybutan-1-amine hydrochloride
• Synonyms: 2-Methoxy-1-butanamine hydrochloride; (2-Methoxybutyl)amine hydrochloride

Database IDs

• MDL Number: MFCD08146656
• PubChem SID: 160978728
• PubChem CID: 17178036

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

Product Information

• Empirical Formula (Hill Notation): C5H14ClNO

DETAILS

Sigma Aldrich - CBR00912

Other Notes
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Legal Information
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