3-(methylamino)butan-1-ol

• ChemBase ID: 33368
• Molecular Formular: C5H13NO
• Molecular Mass: 103.16282
• Monoisotopic Mass: 103.09971404
• SMILES: N(C(CCO)C)C
• Canonical SMILES: CC(NC)CCO
• InChI: InChI=1S/C5H13NO/c1-5(6-2)3-4-7/h5-7H,3-4H2,1-2H3
• InChIKey: HNNZBZKURNBXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)butan-1-ol
• IUPAC Traditional name: 3-(methylamino)butan-1-ol
• Synonyms: 3-(Methylamino)butan-1-ol; 3-(methylamino)-1-butanol

Database IDs

• CAS Number: 2704-55-4
• MDL Number: MFCD09971248
• PubChem SID: 160996675
• PubChem CID: 12636118

CALCULATED PROPERTIES

• Acid pKa: 15.925054
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.629461
• LogD (pH = 7.4): -2.9908097
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false