1-amino-3-(2,4-dimethylphenoxy)propan-2-ol

• ChemBase ID: 17893
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(c(cc(cc1)C)C)OCC(CN)O
• Canonical SMILES: NCC(COc1ccc(cc1C)C)O
• InChI: InChI=1S/C11H17NO2/c1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h3-5,10,13H,6-7,12H2,1-2H3
• InChIKey: MUMARLPGCDVFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(2,4-dimethylphenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(2,4-dimethylphenoxy)propan-2-ol
• Synonyms: 1-Amino-3-(2,4-dimethyl-phenoxy)-propan-2-ol; 1-amino-3-(2,4-dimethylphenoxy)propan-2-ol; 1-Amino-3-(2,4-dimethylphenoxy)propan-2-ol hydrochloride

Database IDs

• CAS Number: 876715-66-1
• MDL Number: MFCD04444356; MFCD05863656
• PubChem SID: 160981200
• PubChem CID: 3387131

CALCULATED PROPERTIES

• Acid pKa: 14.09593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5523622
• LogD (pH = 7.4): -0.4777717
• Log P: 1.4150985
• Molar Refractivity: 56.5159 cm^3
• Polarizability: 22.203232 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.644

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl