3-[(2-methylpropyl)amino]propan-1-ol

• ChemBase ID: 11686
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: N(CCCO)CC(C)C
• Canonical SMILES: OCCCNCC(C)C
• InChI: InChI=1S/C7H17NO/c1-7(2)6-8-4-3-5-9/h7-9H,3-6H2,1-2H3
• InChIKey: DQTOAJHGPKIACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(2-methylpropyl)amino]propan-1-ol
• Synonyms: 3-Isobutylamino-propan-1-ol; 3-(isobutylamino)propan-1-ol

Database IDs

• CAS Number: 285124-45-0
• MDL Number: MFCD03446756
• PubChem SID: 160974993
• PubChem CID: 2772039

CALCULATED PROPERTIES

• Acid pKa: 15.933839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8106852
• LogD (pH = 7.4): -2.3646235
• Log P: 0.42128244
• Molar Refractivity: 39.5953 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false