2-(dimethylamino)butan-1-ol

• ChemBase ID: 33567
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: N(C(CO)CC)(C)C
• Canonical SMILES: CCC(N(C)C)CO
• InChI: InChI=1S/C6H15NO/c1-4-6(5-8)7(2)3/h6,8H,4-5H2,1-3H3
• InChIKey: LUWCDIUTGJVEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)butan-1-ol
• IUPAC Traditional name: 2-(dimethylamino)butan-1-ol
• Synonyms: 2-(Dimethylamino)butan-1-ol; 2-(dimethylamino)-1-butanol

Database IDs

• CAS Number: 17199-17-6
• MDL Number: MFCD10686550
• PubChem SID: 160996874
• PubChem CID: 226836

CALCULATED PROPERTIES

• Acid pKa: 15.114365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9462903
• LogD (pH = 7.4): -1.6621616
• Log P: 0.43916488
• Molar Refractivity: 35.2232 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false