2-(aminomethyl)-2-ethylbutan-1-ol

• ChemBase ID: 242720
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: C(CN)(CO)(CC)CC
• Canonical SMILES: CCC(CO)(CN)CC
• InChI: InChI=1S/C7H17NO/c1-3-7(4-2,5-8)6-9/h9H,3-6,8H2,1-2H3
• InChIKey: BYUSRVMQEUNYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-2-ethylbutan-1-ol
• IUPAC Traditional name: 2-(aminomethyl)-2-ethylbutan-1-ol
• Synonyms: 2-(aminomethyl)-2-ethylbutan-1-ol

Database IDs

• MDL Number: MFCD16669044
• PubChem SID: 164298630
• PubChem CID: 22379501

CALCULATED PROPERTIES

• Acid pKa: 15.073123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3869343
• LogD (pH = 7.4): -1.4833035
• Log P: 0.6052113
• Molar Refractivity: 39.0378 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%