4-(3-{[3-(propan-2-yloxy)propyl]amino}butyl)phenol

• ChemBase ID: 14752
• Molecular Formular: C16H27NO2
• Molecular Mass: 265.39108
• Monoisotopic Mass: 265.20417911
• SMILES: c1(ccc(cc1)O)CCC(NCCCOC(C)C)C
• Canonical SMILES: CC(CCc1ccc(cc1)O)NCCCOC(C)C
• InChI: InChI=1S/C16H27NO2/c1-13(2)19-12-4-11-17-14(3)5-6-15-7-9-16(18)10-8-15/h7-10,13-14,17-18H,4-6,11-12H2,1-3H3
• InChIKey: FSARTJNMIHTUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[3-(propan-2-yloxy)propyl]amino}butyl)phenol
• IUPAC Traditional name: 4-{3-[(3-isopropoxypropyl)amino]butyl}phenol
• Synonyms: 4-[3-(3-Isopropoxy-propylamino)-butyl]-phenol

Database IDs

• MDL Number: MFCD05239603
• PubChem SID: 160978059
• PubChem CID: 3155081

CALCULATED PROPERTIES

• Acid pKa: 10.007169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0667236
• LogD (pH = 7.4): 0.406581
• Log P: 2.494627
• Molar Refractivity: 80.138 cm^3
• Polarizability: 31.501345 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false