1-amino-3-(diethylamino)propan-2-ol

• ChemBase ID: 30497
• Molecular Formular: C7H18N2O
• Molecular Mass: 146.23062
• Monoisotopic Mass: 146.14191321
• SMILES: N(CC(O)CN)(CC)CC
• Canonical SMILES: NCC(CN(CC)CC)O
• InChI: InChI=1S/C7H18N2O/c1-3-9(4-2)6-7(10)5-8/h7,10H,3-6,8H2,1-2H3
• InChIKey: LEJMOTVCCRDZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(diethylamino)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(diethylamino)propan-2-ol
• Synonyms: 1-amino-3-(diethylamino)propan-2-ol; 1-Amino-3-diethylamino-propan-2-ol

Database IDs

• CAS Number: 6322-01-6
• MDL Number: MFCD00025593
• PubChem SID: 160993804
• PubChem CID: 97749

CALCULATED PROPERTIES

• Acid pKa: 14.533431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.302035
• LogD (pH = 7.4): -3.788566
• Log P: -0.5235334
• Molar Refractivity: 43.3976 cm^3
• Polarizability: 17.296043 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.64
• Hydrophobicity(logP): -0.091

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%