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

• ChemBase ID: 267871
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N(Cc1cc(O)ccc1)C(CCC)C
• Canonical SMILES: CCCC(NCc1cccc(c1)O)C
• InChI: InChI=1S/C12H19NO/c1-3-5-10(2)13-9-11-6-4-7-12(14)8-11/h4,6-8,10,13-14H,3,5,9H2,1-2H3
• InChIKey: JYYBKJPOYYVOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(pentan-2-yl)amino]methyl}phenol
• IUPAC Traditional name: 3-[(pentan-2-ylamino)methyl]phenol
• Synonyms: 3-[(pentan-2-ylamino)methyl]phenol

Database IDs

• MDL Number: MFCD11141512
• PubChem SID: 164323781
• PubChem CID: 43177764

CALCULATED PROPERTIES

• Acid pKa: 8.991616
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20237215
• LogD (pH = 7.4): 0.89645875
• Log P: 2.1522636
• Molar Refractivity: 59.5793 cm^3
• Polarizability: 23.53104 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.739

Product Information

• Purity: 95%