(1S)-1-(3-bromo-4-methoxyphenyl)ethan-1-amine

• ChemBase ID: 262789
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(cc(ccc1OC)[C@@H](N)C)Br
• Canonical SMILES: COc1ccc(cc1Br)[C@@H](N)C
• InChI: InChI=1S/C9H12BrNO/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6H,11H2,1-2H3/t6-/m0/s1
• InChIKey: ODYLWSUKSYAEEN-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-bromo-4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(3-bromo-4-methoxyphenyl)ethanamine
• Synonyms: (1S)-1-(3-bromo-4-methoxyphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD08057381
• PubChem SID: 164318699
• PubChem CID: 7047694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8730733
• LogD (pH = 7.4): -0.042648207
• Log P: 2.1266706
• Molar Refractivity: 53.0362 cm^3
• Polarizability: 20.812988 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%