1-(adamantan-1-ylmethyl)-3-aminourea

• ChemBase ID: 230556
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: C12(CC3CC(C1)CC(C2)C3)CNC(=O)NN
• Canonical SMILES: NNC(=O)NCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H21N3O/c13-15-11(16)14-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7,13H2,(H2,14,15,16)
• InChIKey: IINNCCNNLCKKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-ylmethyl)-3-aminourea
• IUPAC Traditional name: 1-(adamantan-1-ylmethyl)-3-aminourea
• Synonyms: N-(1-adamantylmethyl)hydrazinecarboxamide

Database IDs

• MDL Number: MFCD03473333
• PubChem SID: 164286466
• PubChem CID: 2422187

CALCULATED PROPERTIES

• Acid pKa: 13.055984
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.9876106
• LogD (pH = 7.4): 0.98923445
• Log P: 0.9892561
• Molar Refractivity: 62.7079 cm^3
• Polarizability: 24.42142 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%