4-[(3-methoxyphenyl)amino]butan-1-ol

• ChemBase ID: 11358
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1c(NCCCCO)cccc1OC
• Canonical SMILES: OCCCCNc1cccc(c1)OC
• InChI: InChI=1S/C11H17NO2/c1-14-11-6-4-5-10(9-11)12-7-2-3-8-13/h4-6,9,12-13H,2-3,7-8H2,1H3
• InChIKey: LNIYSZQROMEYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methoxyphenyl)amino]butan-1-ol
• IUPAC Traditional name: 4-[(3-methoxyphenyl)amino]butan-1-ol
• Synonyms: 4-(3-Methoxy-phenylamino)-butan-1-ol

Database IDs

• CAS Number: 356539-28-1
• MDL Number: MFCD03119380
• PubChem SID: 160974665
• PubChem CID: 3144574

CALCULATED PROPERTIES

• Acid pKa: 15.972559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1191125
• LogD (pH = 7.4): 1.1748143
• Log P: 1.1755731
• Molar Refractivity: 58.5173 cm^3
• Polarizability: 21.96964 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false