1-amino-3-ethylpentan-2-ol

• ChemBase ID: 273323
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: C(C(CC)CC)(O)CN
• Canonical SMILES: CCC(C(CN)O)CC
• InChI: InChI=1S/C7H17NO/c1-3-6(4-2)7(9)5-8/h6-7,9H,3-5,8H2,1-2H3
• InChIKey: NGNXQZFLANJCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-ethylpentan-2-ol
• IUPAC Traditional name: 1-amino-3-ethylpentan-2-ol
• Synonyms: 1-amino-3-ethylpentan-2-ol

Database IDs

• MDL Number: MFCD14624425
• PubChem SID: 164329233
• PubChem CID: 18356486

CALCULATED PROPERTIES

• Acid pKa: 14.597808
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1184018
• LogD (pH = 7.4): -1.2506429
• Log P: 0.8776467
• Molar Refractivity: 38.8275 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

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.0

Product Information

• Purity: 95%