{3-[(5-bromopyridin-2-yl)amino]propyl}dimethylamine hydrochloride

• ChemBase ID: 49772
• Molecular Formular: C10H17BrClN3
• Molecular Mass: 294.61908
• Monoisotopic Mass: 293.02943724
• SMILES: n1c(NCCCN(C)C)ccc(c1)Br.Cl
• Canonical SMILES: CN(CCCNc1ccc(cn1)Br)C.Cl
• InChI: InChI=1S/C10H16BrN3.ClH/c1-14(2)7-3-6-12-10-5-4-9(11)8-13-10;/h4-5,8H,3,6-7H2,1-2H3,(H,12,13);1H
• InChIKey: HGBGPBMIXHEJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(5-bromopyridin-2-yl)amino]propyl}dimethylamine hydrochloride
• IUPAC Traditional name: {3-[(5-bromopyridin-2-yl)amino]propyl}dimethylamine hydrochloride
• Synonyms: N1-(5-Bromo-2-pyridinyl)-N3,N3-dimethyl-1,3-propanediamine hydrochloride

Database IDs

• MDL Number: MFCD13562669
• PubChem SID: 162054535
• PubChem CID: 56832166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7691535
• LogD (pH = 7.4): -0.31985396
• Log P: 1.6701659
• Molar Refractivity: 64.9157 cm^3
• Polarizability: 24.05365 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false