1-[4-(1-aminoethyl)phenyl]-3-cyclopropylurea

• ChemBase ID: 258732
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(NC1CC1)Nc1ccc(cc1)C(N)C
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)NC1CC1)N
• InChI: InChI=1S/C12H17N3O/c1-8(13)9-2-4-10(5-3-9)14-12(16)15-11-6-7-11/h2-5,8,11H,6-7,13H2,1H3,(H2,14,15,16)
• InChIKey: PSYRJALPHDWLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-aminoethyl)phenyl]-3-cyclopropylurea
• IUPAC Traditional name: 1-[4-(1-aminoethyl)phenyl]-3-cyclopropylurea
• Synonyms: 1-[4-(1-aminoethyl)phenyl]-3-cyclopropylurea

Database IDs

• MDL Number: MFCD14631655
• PubChem SID: 164314642
• PubChem CID: 54592441

CALCULATED PROPERTIES

• Acid pKa: 13.545782
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.8950491
• LogD (pH = 7.4): -1.1130836
• Log P: 1.1089947
• Molar Refractivity: 64.5978 cm^3
• Polarizability: 24.50008 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.716

Product Information

• Purity: 95%