2-(aminomethyl)-3-methylbutan-1-ol

• ChemBase ID: 242930
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: C(C(C)C)(CN)CO
• Canonical SMILES: NCC(C(C)C)CO
• InChI: InChI=1S/C6H15NO/c1-5(2)6(3-7)4-8/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: JUZQUSSFETVSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-3-methylbutan-1-ol
• IUPAC Traditional name: 2-(aminomethyl)-3-methylbutan-1-ol
• Synonyms: 2-(aminomethyl)-3-methylbutan-1-ol; 2-(aminomethyl)-3-methyl-1-butanol

Database IDs

• MDL Number: MFCD19207562
• PubChem SID: 164298840
• PubChem CID: 55288998

CALCULATED PROPERTIES

• Acid pKa: 15.424566
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0571318
• LogD (pH = 7.4): -2.3912337
• Log P: -0.04468982
• Molar Refractivity: 34.6425 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.37

Product Information

• Purity: 95%