(3-bromopropyl)dimethylamine hydrobromide

• ChemBase ID: 70702
• Molecular Formular: C5H13Br2N
• Molecular Mass: 246.97142
• Monoisotopic Mass: 244.94147342
• SMILES: C(CCBr)N(C)C.Br
• Canonical SMILES: BrCCCN(C)C.Br
• InChI: InChI=1S/C5H12BrN.BrH/c1-7(2)5-3-4-6;/h3-5H2,1-2H3;1H
• InChIKey: IDBJSERXBDUKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopropyl)dimethylamine hydrobromide
• IUPAC Traditional name: (3-bromopropyl)dimethylamine hydrobromide
• Synonyms: (3-bromopropyl)dimethylamine hydrobromide; 3-Bromo-N,N-dimethylpropan-1-amine hydrobromide; (3-Bromo-propyl)-dimethyl-amine hydrobromide

Database IDs

• CAS Number: 5845-30-7
• MDL Number: MFCD11109991
• PubChem SID: 162036415
• PubChem CID: 20135846

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.5159357
• LogD (pH = 7.4): 0.2580309
• Log P: 1.1001143
• Molar Refractivity: 37.1803 cm^3
• Polarizability: 14.171365 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.079

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%