1-[4-(1-aminoethyl)phenyl]-3,3-diethylurea hydrochloride

• ChemBase ID: 238731
• Molecular Formular: C13H22ClN3O
• Molecular Mass: 271.78628
• Monoisotopic Mass: 271.14514002
• SMILES: C(=O)(Nc1ccc(cc1)C(N)C)N(CC)CC.Cl
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)C(N)C)CC.Cl
• InChI: InChI=1S/C13H21N3O.ClH/c1-4-16(5-2)13(17)15-12-8-6-11(7-9-12)10(3)14;/h6-10H,4-5,14H2,1-3H3,(H,15,17);1H
• InChIKey: SDCALWATBMQUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378619
• PubChem SID: 164294641
• PubChem CID: 71756225

CALCULATED PROPERTIES

• Acid pKa: 13.40957
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.423305
• LogD (pH = 7.4): -0.6411406
• Log P: 1.5807221
• Molar Refractivity: 71.7805 cm^3
• Polarizability: 27.07383 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.136

Product Information

• Purity: 95%