3-(ethylamino)butan-1-ol

• ChemBase ID: 33390
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: N(C(CCO)C)CC
• Canonical SMILES: OCCC(NCC)C
• InChI: InChI=1S/C6H15NO/c1-3-7-6(2)4-5-8/h6-8H,3-5H2,1-2H3
• InChIKey: AXCSUIBUZBQBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylamino)butan-1-ol
• IUPAC Traditional name: 3-(ethylamino)butan-1-ol
• Synonyms: 3-(Ethylamino)butan-1-ol; 3-(ethylamino)-1-butanol

Database IDs

• CAS Number: 76888-68-1
• MDL Number: MFCD09864523
• PubChem SID: 160996697
• PubChem CID: 12636119

CALCULATED PROPERTIES

• Acid pKa: 15.925038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2758627
• LogD (pH = 7.4): -2.696436
• Log P: -0.049637765
• Molar Refractivity: 35.0185 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false