tert-butyl N-(8-aminooctyl)carbamate

• ChemBase ID: 75184
• Molecular Formular: C13H28N2O2
• Molecular Mass: 244.37362
• Monoisotopic Mass: 244.21507815
• SMILES: NCCCCCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: NCCCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H28N2O2/c1-13(2,3)17-12(16)15-11-9-7-5-4-6-8-10-14/h4-11,14H2,1-3H3,(H,15,16)
• InChIKey: BEHVGNKIRNVBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(8-aminooctyl)carbamate
• IUPAC Traditional name: tert-butyl N-(8-aminooctyl)carbamate
• Synonyms: tert-Butyl (8-aminooct-1-yl)carbamate; 1,8-Diaminooctane, N1-BOC protected 95%

Database IDs

• CAS Number: 88829-82-7
• MDL Number: MFCD02094499
• PubChem SID: 162040102
• PubChem CID: 4086223

CALCULATED PROPERTIES

• Acid pKa: 16.286335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.59873646
• LogD (pH = 7.4): -0.17895983
• Log P: 2.4252517
• Molar Refractivity: 70.6556 cm^3
• Polarizability: 28.099009 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-97°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold