4-(methylamino)butan-2-ol

• ChemBase ID: 283068
• Molecular Formular: C5H13NO
• Molecular Mass: 103.16282
• Monoisotopic Mass: 103.09971404
• SMILES: N(CCC(O)C)C
• Canonical SMILES: CNCCC(O)C
• InChI: InChI=1S/C5H13NO/c1-5(7)3-4-6-2/h5-7H,3-4H2,1-2H3
• InChIKey: CVCDGQVQQGSYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)butan-2-ol
• IUPAC Traditional name: 4-(methylamino)butan-2-ol
• Synonyms: 4-(methylamino)butan-2-ol

Database IDs

• MDL Number: MFCD11848972
• PubChem SID: 180668599
• PubChem CID: 12545025

CALCULATED PROPERTIES

• Acid pKa: 15.623426
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6252887
• LogD (pH = 7.4): -2.9206142
• Log P: -0.4064457
• Molar Refractivity: 30.2699 cm^3
• Polarizability: 12.084012 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.38

Product Information

• Purity: 95%