3-amino-2-[(3-methylphenyl)methyl]propan-1-ol

• ChemBase ID: 256831
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(CC(CN)CO)cc(ccc1)C
• Canonical SMILES: NCC(Cc1cccc(c1)C)CO
• InChI: InChI=1S/C11H17NO/c1-9-3-2-4-10(5-9)6-11(7-12)8-13/h2-5,11,13H,6-8,12H2,1H3
• InChIKey: PZGKHOUIVVHFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(3-methylphenyl)methyl]propan-1-ol
• IUPAC Traditional name: 3-amino-2-[(3-methylphenyl)methyl]propan-1-ol
• Synonyms: 3-amino-2-(3-methylbenzyl)propan-1-ol

Database IDs

• MDL Number: MFCD09894877
• PubChem SID: 164312741
• PubChem CID: 24265024

CALCULATED PROPERTIES

• Acid pKa: 15.421213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.688531
• LogD (pH = 7.4): -0.9066095
• Log P: 1.3155165
• Molar Refractivity: 55.2301 cm^3
• Polarizability: 21.545048 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.359

Product Information

• Purity: 95%