(3-chloropropyl)diethylamine; but-2-enedioic acid

• ChemBase ID: 75720
• Molecular Formular: C11H20ClNO4
• Molecular Mass: 265.7338
• Monoisotopic Mass: 265.10808581
• SMILES: N(CCCCl)(CC)CC.O=C(/C=C/C(=O)O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.ClCCCN(CC)CC
• InChI: InChI=1S/C7H16ClN.C4H4O4/c1-3-9(4-2)7-5-6-8;5-3(6)1-2-4(7)8/h3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: XIJVXAGTWWKVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropropyl)diethylamine; but-2-enedioic acid
• IUPAC Traditional name: (3-chloropropyl)diethylamine; butenedioic acid
• Synonyms: N-(3-Chloropropyl)diethylamine maleate; 3-Diethylaminopropyl chloride maleate

Database IDs

• MDL Number: MFCD09864846
• PubChem SID: 162040638
• PubChem CID: 44118609

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: 7
• Lipinski's Rule of Five: true