3-(tert-butylamino)propan-1-ol hydrochloride

• ChemBase ID: 275750
• Molecular Formular: C7H18ClNO
• Molecular Mass: 167.67692
• Monoisotopic Mass: 167.10769188
• SMILES: C(NCCCO)(C)(C)C.Cl
• Canonical SMILES: OCCCNC(C)(C)C.Cl
• InChI: InChI=1S/C7H17NO.ClH/c1-7(2,3)8-5-4-6-9;/h8-9H,4-6H2,1-3H3;1H
• InChIKey: OUAGJXVLLZUUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylamino)propan-1-ol hydrochloride
• IUPAC Traditional name: 3-(tert-butylamino)propan-1-ol hydrochloride
• Synonyms: 3-(tert-butylamino)propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18917410
• PubChem SID: 164331660
• PubChem CID: 54593841

CALCULATED PROPERTIES

• Acid pKa: 15.933812
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9982767
• LogD (pH = 7.4): -2.4829497
• Log P: 0.2309389
• Molar Refractivity: 39.6567 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.548

Product Information

• Purity: 95%