3-(2-aminoethyl)-1-cyclohexylurea

• ChemBase ID: 124542
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: C(=O)(NC1CCCCC1)NCCN
• Canonical SMILES: NCCNC(=O)NC1CCCCC1
• InChI: InChI=1S/C9H19N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8H,1-7,10H2,(H2,11,12,13)
• InChIKey: LTIKDZKOHCAGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218895
• PubChem CID: 13030916

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