3-(2-aminoethyl)-1-cyclohexylurea dihydrochloride

• ChemBase ID: 239558
• Molecular Formular: C9H21Cl2N3O
• Molecular Mass: 258.18854
• Monoisotopic Mass: 257.10616767
• SMILES: C(=O)(NC1CCCCC1)NCCN.Cl.Cl
• Canonical SMILES: NCCNC(=O)NC1CCCCC1.Cl.Cl
• InChI: InChI=1S/C9H19N3O.2ClH/c10-6-7-11-9(13)12-8-4-2-1-3-5-8;;/h8H,1-7,10H2,(H2,11,12,13);2*1H
• InChIKey: UQLOQVWQQYQFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1-cyclohexylurea dihydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-1-cyclohexylurea dihydrochloride
• Synonyms: 3-(2-aminoethyl)-1-cyclohexylurea dihydrochloride

Database IDs

• MDL Number: MFCD22378759
• PubChem SID: 164295468
• PubChem CID: 71756433

CALCULATED PROPERTIES

• Acid pKa: 15.492374
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.8557215
• LogD (pH = 7.4): -1.6609378
• Log P: 0.08580499
• Molar Refractivity: 51.9 cm^3
• Polarizability: 20.4521 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.092

Product Information

• Purity: 95%