ethyl N-[2-(aminomethyl)-1-(4-methoxyphenyl)-3-methylbutyl]carbamate

• ChemBase ID: 259761
• Molecular Formular: C16H26N2O3
• Molecular Mass: 294.38924
• Monoisotopic Mass: 294.1943427
• SMILES: C(NC(=O)OCC)(C(C(C)C)CN)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)NC(C(C(C)C)CN)c1ccc(cc1)OC
• InChI: InChI=1S/C16H26N2O3/c1-5-21-16(19)18-15(14(10-17)11(2)3)12-6-8-13(20-4)9-7-12/h6-9,11,14-15H,5,10,17H2,1-4H3,(H,18,19)
• InChIKey: YLBOQGDTUYPDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2-(aminomethyl)-1-(4-methoxyphenyl)-3-methylbutyl]carbamate
• IUPAC Traditional name: ethyl N-[2-(aminomethyl)-1-(4-methoxyphenyl)-3-methylbutyl]carbamate
• Synonyms: ethyl N-[2-(aminomethyl)-1-(4-methoxyphenyl)-3-methylbutyl]carbamate

Database IDs

• MDL Number: MFCD12197026
• PubChem SID: 164315671
• PubChem CID: 45791446

CALCULATED PROPERTIES

• Acid pKa: 14.320075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7279365
• LogD (pH = 7.4): 0.12177177
• Log P: 2.269943
• Molar Refractivity: 82.862 cm^3
• Polarizability: 32.84179 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.962

Product Information

• Purity: 95%