(3-chloropropyl)diethylamine hydrochloride

• ChemBase ID: 74397
• Molecular Formular: C7H17Cl2N
• Molecular Mass: 186.12258
• Monoisotopic Mass: 185.07380491
• SMILES: N(CC)(CC)CCCCl.Cl
• Canonical SMILES: ClCCCN(CC)CC.Cl
• InChI: InChI=1S/C7H16ClN.ClH/c1-3-9(4-2)7-5-6-8;/h3-7H2,1-2H3;1H
• InChIKey: FBDKONZGCAAZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropropyl)diethylamine hydrochloride
• IUPAC Traditional name: (3-chloropropyl)diethylamine hydrochloride
• Synonyms: 3-Diethylaminopropyl chloride hydrochloride 98%

Database IDs

• CAS Number: 4535-85-7
• MDL Number: MFCD00038915
• PubChem SID: 162039316
• PubChem CID: 145749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.6739221
• LogD (pH = 7.4): -0.20493709
• Log P: 1.628235
• Molar Refractivity: 43.694 cm^3
• Polarizability: 16.962568 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant