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

• ChemBase ID: 312035
• Molecular Formular: C10H14BrNO
• Molecular Mass: 244.12826
• Monoisotopic Mass: 243.02587607
• SMILES: c1c(Br)cccc1CNCCCO
• Canonical SMILES: OCCCNCc1cccc(c1)Br
• InChI: InChI=1S/C10H14BrNO/c11-10-4-1-3-9(7-10)8-12-5-2-6-13/h1,3-4,7,12-13H,2,5-6,8H2
• InChIKey: IREOYKARTHTUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 721958-92-5
• MDL Number: MFCD04153045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4628924
• LogD (pH = 7.4): -0.20340286
• Log P: 1.670205
• Molar Refractivity: 58.0865 cm^3
• Polarizability: 22.576418 Å^3
• Polar Surface Area: 32.26 Å^2