3-(aminomethyl)-3-ethylpentan-1-ol

• ChemBase ID: 285346
• Molecular Formular: C8H19NO
• Molecular Mass: 145.24256
• Monoisotopic Mass: 145.14666423
• SMILES: C(CN)(CCO)(CC)CC
• Canonical SMILES: OCCC(CN)(CC)CC
• InChI: InChI=1S/C8H19NO/c1-3-8(4-2,7-9)5-6-10/h10H,3-7,9H2,1-2H3
• InChIKey: IYRSAUJAPLRGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-3-ethylpentan-1-ol
• IUPAC Traditional name: 3-(aminomethyl)-3-ethylpentan-1-ol
• Synonyms: 3-(aminomethyl)-3-ethylpentan-1-ol

Database IDs

• MDL Number: MFCD20731242
• PubChem SID: 180670877
• PubChem CID: 56828143

CALCULATED PROPERTIES

• Acid pKa: 15.954474
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1037867
• LogD (pH = 7.4): -1.2518613
• Log P: 0.89387256
• Molar Refractivity: 43.7928 cm^3
• Polarizability: 17.615318 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.792

Product Information

• Purity: 95%