3-[methyl(phenyl)amino]propan-1-ol

• ChemBase ID: 273067
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: N(c1ccccc1)(CCCO)C
• Canonical SMILES: OCCCN(c1ccccc1)C
• InChI: InChI=1S/C10H15NO/c1-11(8-5-9-12)10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3
• InChIKey: IIGMKEMGAKXEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02093810
• PubChem SID: 164328977
• PubChem CID: 12227421

CALCULATED PROPERTIES

• Acid pKa: 15.932676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2813034
• LogD (pH = 7.4): 1.4485376
• Log P: 1.4511474
• Molar Refractivity: 51.6443 cm^3
• Polarizability: 19.461218 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.93

Product Information

• Purity: 95%