2-[(propylamino)methyl]phenol

• ChemBase ID: 267495
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(c(O)cccc1)CNCCC
• Canonical SMILES: CCCNCc1ccccc1O
• InChI: InChI=1S/C10H15NO/c1-2-7-11-8-9-5-3-4-6-10(9)12/h3-6,11-12H,2,7-8H2,1H3
• InChIKey: NUHMTAQXBQRVOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propylamino)methyl]phenol
• IUPAC Traditional name: 2-[(propylamino)methyl]phenol
• Synonyms: 2-[(propylamino)methyl]phenol

Database IDs

• MDL Number: MFCD09951050
• PubChem SID: 164323405
• PubChem CID: 12995219

CALCULATED PROPERTIES

• Acid pKa: 8.085652
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0089899
• LogD (pH = 7.4): 0.22999905
• Log P: 0.934701
• Molar Refractivity: 50.5595 cm^3
• Polarizability: 19.838818 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.851

Product Information

• Purity: 95%