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

• ChemBase ID: 312540
• Molecular Formular: C10H14BrNO
• Molecular Mass: 244.12826
• Monoisotopic Mass: 243.02587607
• SMILES: c1(Br)ccc(cc1)CNCCCO
• Canonical SMILES: OCCCNCc1ccc(cc1)Br
• InChI: InChI=1S/C10H14BrNO/c11-10-4-2-9(3-5-10)8-12-6-1-7-13/h2-5,12-13H,1,6-8H2
• InChIKey: GIYMFORZQSXEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 721453-52-7
• MDL Number: MFCD04569557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4691833
• LogD (pH = 7.4): -0.23088506
• Log P: 1.670205
• Molar Refractivity: 58.0865 cm^3
• Polarizability: 22.576393 Å^3
• Polar Surface Area: 32.26 Å^2