2-{[(pentan-2-yl)amino]methyl}phenol

• ChemBase ID: 267842
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(CNC(CCC)C)c(O)cccc1
• Canonical SMILES: CCCC(NCc1ccccc1O)C
• InChI: InChI=1S/C12H19NO/c1-3-6-10(2)13-9-11-7-4-5-8-12(11)14/h4-5,7-8,10,13-14H,3,6,9H2,1-2H3
• InChIKey: ZUVBQMQQUIVLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(pentan-2-yl)amino]methyl}phenol
• IUPAC Traditional name: 2-[(pentan-2-ylamino)methyl]phenol
• Synonyms: 2-[(pentan-2-ylamino)methyl]phenol

Database IDs

• MDL Number: MFCD11141433
• PubChem SID: 164323752
• PubChem CID: 43191428

CALCULATED PROPERTIES

• Acid pKa: 8.095906
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.15211266
• LogD (pH = 7.4): 1.0763034
• Log P: 1.7972063
• Molar Refractivity: 59.5793 cm^3
• Polarizability: 23.531258 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.689

Product Information

• Purity: 95%