3-amino-2-[(dimethylamino)methyl]-1-phenylpropan-1-ol

• ChemBase ID: 256686
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: C(C(c1ccccc1)O)(CN(C)C)CN
• Canonical SMILES: NCC(C(c1ccccc1)O)CN(C)C
• InChI: InChI=1S/C12H20N2O/c1-14(2)9-11(8-13)12(15)10-6-4-3-5-7-10/h3-7,11-12,15H,8-9,13H2,1-2H3
• InChIKey: CJOOTINYVCEDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(dimethylamino)methyl]-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-amino-2-[(dimethylamino)methyl]-1-phenylpropan-1-ol
• Synonyms: 3-amino-2-[(dimethylamino)methyl]-1-phenylpropan-1-ol

Database IDs

• MDL Number: MFCD11099439
• PubChem SID: 164312596
• PubChem CID: 43810655

CALCULATED PROPERTIES

• Acid pKa: 14.147515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.8825164
• LogD (pH = 7.4): -2.355001
• Log P: 0.5411097
• Molar Refractivity: 63.0704 cm^3
• Polarizability: 25.066265 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%