3-{[(4-methoxyphenyl)methyl]amino}propan-1-ol

• ChemBase ID: 306792
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(ccc(cc1)CNCCCO)OC
• Canonical SMILES: OCCCNCc1ccc(cc1)OC
• InChI: InChI=1S/C11H17NO2/c1-14-11-5-3-10(4-6-11)9-12-7-2-8-13/h3-6,12-13H,2,7-9H2,1H3
• InChIKey: CUWZGYOFFQYIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-methoxyphenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(4-methoxyphenyl)methyl]amino}propan-1-ol
• Synonyms: 3-[(4-methoxybenzyl)amino]propan-1-ol

Database IDs

• CAS Number: 91340-37-3
• MDL Number: MFCD05863661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3990304
• LogD (pH = 7.4): -1.1728693
• Log P: 0.7437811
• Molar Refractivity: 56.9269 cm^3
• Polarizability: 22.354109 Å^3
• Polar Surface Area: 41.49 Å^2