2-[(pentan-3-yl)amino]ethan-1-ol

• ChemBase ID: 257281
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: N(C(CC)CC)CCO
• Canonical SMILES: OCCNC(CC)CC
• InChI: InChI=1S/C7H17NO/c1-3-7(4-2)8-5-6-9/h7-9H,3-6H2,1-2H3
• InChIKey: OJHNDOBCWQCFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pentan-3-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(pentan-3-ylamino)ethanol
• Synonyms: 2-[(1-ethylpropyl)amino]ethanol

Database IDs

• MDL Number: MFCD11099645
• PubChem SID: 164313191
• PubChem CID: 245049

CALCULATED PROPERTIES

• Acid pKa: 15.601793
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2927136
• LogD (pH = 7.4): -1.7536327
• Log P: 0.9354473
• Molar Refractivity: 39.2011 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.905

Product Information

• Purity: 95%