1,3-bis[3-(dimethylamino)propyl]urea

• ChemBase ID: 288971
• Molecular Formular: C11H26N4O
• Molecular Mass: 230.35034
• Monoisotopic Mass: 230.21066147
• SMILES: O=C(NCCCN(C)C)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)NCCCN(C)C)C
• InChI: InChI=1S/C11H26N4O/c1-14(2)9-5-7-12-11(16)13-8-6-10-15(3)4/h5-10H2,1-4H3,(H2,12,13,16)
• InChIKey: FCQPNTOQFPJCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[3-(dimethylamino)propyl]urea
• IUPAC Traditional name: 1,3-bis[3-(dimethylamino)propyl]urea
• Synonyms: 1,3-Bis(3-(dimethylamino)propyl)urea; 1,3-Bis[3-(diMethylaMino)propyl]urea

Database IDs

• CAS Number: 52338-87-1
• PubChem SID: 180674502
• PubChem CID: 104163

CALCULATED PROPERTIES

• Acid pKa: 15.770727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.4069557
• LogD (pH = 7.4): -4.544517
• Log P: -0.75927323
• Molar Refractivity: 68.705 cm^3
• Polarizability: 26.38648 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 97%