3-[(2,2-dimethylpropyl)amino]propan-1-ol

• ChemBase ID: 271434
• Molecular Formular: C8H19NO
• Molecular Mass: 145.24256
• Monoisotopic Mass: 145.14666423
• SMILES: C(CNCCCO)(C)(C)C
• Canonical SMILES: OCCCNCC(C)(C)C
• InChI: InChI=1S/C8H19NO/c1-8(2,3)7-9-5-4-6-10/h9-10H,4-7H2,1-3H3
• InChIKey: UYQWOMSXSLHMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2-dimethylpropyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(2,2-dimethylpropyl)amino]propan-1-ol
• Synonyms: 3-[(2,2-dimethylpropyl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD14619209
• PubChem SID: 164327344
• PubChem CID: 50986357

CALCULATED PROPERTIES

• Acid pKa: 15.933839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4302328
• LogD (pH = 7.4): -1.9219292
• Log P: 0.79928327
• Molar Refractivity: 43.9934 cm^3
• Polarizability: 17.615318 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.167

Product Information

• Purity: 95%