tert-butyl N-[3-(aminomethyl)pentan-3-yl]carbamate

• ChemBase ID: 284949
• Molecular Formular: C11H24N2O2
• Molecular Mass: 216.32046
• Monoisotopic Mass: 216.18377802
• SMILES: C(=O)(NC(CN)(CC)CC)OC(C)(C)C
• Canonical SMILES: CCC(NC(=O)OC(C)(C)C)(CN)CC
• InChI: InChI=1S/C11H24N2O2/c1-6-11(7-2,8-12)13-9(14)15-10(3,4)5/h6-8,12H2,1-5H3,(H,13,14)
• InChIKey: PEKAMQZCKGBAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(aminomethyl)pentan-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(aminomethyl)pentan-3-yl]carbamate
• Synonyms: tert-butyl N-[3-(aminomethyl)pentan-3-yl]carbamate

Database IDs

• MDL Number: MFCD18880540
• PubChem SID: 180670480
• PubChem CID: 63766688

CALCULATED PROPERTIES

• Acid pKa: 14.875038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.140171
• LogD (pH = 7.4): 0.010905025
• Log P: 1.8118511
• Molar Refractivity: 60.8466 cm^3
• Polarizability: 24.417141 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.353

Product Information

• Purity: 95%