3-[(pentylamino)methyl]phenol

• ChemBase ID: 267872
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1c(O)cccc1CNCCCCC
• Canonical SMILES: CCCCCNCc1cccc(c1)O
• InChI: InChI=1S/C12H19NO/c1-2-3-4-8-13-10-11-6-5-7-12(14)9-11/h5-7,9,13-14H,2-4,8,10H2,1H3
• InChIKey: YQJQKXLRJKQBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pentylamino)methyl]phenol
• IUPAC Traditional name: 3-[(pentylamino)methyl]phenol
• Synonyms: 3-[(pentylamino)methyl]phenol

Database IDs

• MDL Number: MFCD11141194
• PubChem SID: 164323782
• PubChem CID: 28438233

CALCULATED PROPERTIES

• Acid pKa: 8.967688
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.16237704
• LogD (pH = 7.4): 0.9931354
• Log P: 2.237762
• Molar Refractivity: 59.7615 cm^3
• Polarizability: 23.531042 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.959

Product Information

• Purity: 95%