2-bromoprop-2-en-1-amine

• ChemBase ID: 264618
• Molecular Formular: C3H6BrN
• Molecular Mass: 135.99044
• Monoisotopic Mass: 134.9683612
• SMILES: C(=C)(Br)CN
• Canonical SMILES: NCC(=C)Br
• InChI: InChI=1S/C3H6BrN/c1-3(4)2-5/h1-2,5H2
• InChIKey: XFSISDMYBCYBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoprop-2-en-1-amine
• IUPAC Traditional name: 2-bromoprop-2-en-1-amine
• Synonyms: 2-bromoprop-2-en-1-amine

Database IDs

• MDL Number: MFCD00015930
• PubChem SID: 164320528
• PubChem CID: 23374

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8404164
• LogD (pH = 7.4): -0.14610621
• Log P: 0.507262
• Molar Refractivity: 26.6157 cm^3
• Polarizability: 10.333381 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.803

Product Information

• Purity: 95%