tert-butyl N-(9-aminononyl)carbamate

• ChemBase ID: 75435
• Molecular Formular: C14H30N2O2
• Molecular Mass: 258.4002
• Monoisotopic Mass: 258.23072821
• SMILES: NCCCCCCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: NCCCCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H30N2O2/c1-14(2,3)18-13(17)16-12-10-8-6-4-5-7-9-11-15/h4-12,15H2,1-3H3,(H,16,17)
• InChIKey: GZUNGYDAMPRXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(9-aminononyl)carbamate
• IUPAC Traditional name: tert-butyl N-(9-aminononyl)carbamate
• Synonyms: tert-Butyl (9-aminonon-1-yl)carbamate; 1,9-Diaminononane, N1-BOC protected; Nonane-1,9-diamine, N1-BOC protected 97%

Database IDs

• CAS Number: 510754-90-2
• MDL Number: MFCD02094500
• PubChem SID: 162040353
• PubChem CID: 3614320

CALCULATED PROPERTIES

• Acid pKa: 16.178925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.15416779
• LogD (pH = 7.4): 0.26560885
• Log P: 2.8698204
• Molar Refractivity: 75.2566 cm^3
• Polarizability: 29.94096 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant