tert-butyl N-(6-amino-3,3-dimethyl-2,3-dihydro-1H-inden-1-yl)carbamate

• ChemBase ID: 241044
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c12C(NC(=O)OC(C)(C)C)CC(c1ccc(c2)N)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC(c2c1cc(N)cc2)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-15(2,3)20-14(19)18-13-9-16(4,5)12-7-6-10(17)8-11(12)13/h6-8,13H,9,17H2,1-5H3,(H,18,19)
• InChIKey: BXRBRLKQFCQTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-amino-3,3-dimethyl-2,3-dihydro-1H-inden-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-amino-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
• Synonyms: tert-butyl N-(6-amino-3,3-dimethyl-2,3-dihydro-1H-inden-1-yl)carbamate

Database IDs

• MDL Number: MFCD22578465
• PubChem SID: 164296954
• PubChem CID: 71756696

CALCULATED PROPERTIES

• Acid pKa: 14.537849
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8735166
• LogD (pH = 7.4): 2.893219
• Log P: 2.8934762
• Molar Refractivity: 80.7093 cm^3
• Polarizability: 31.047262 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.072

Product Information

• Purity: 95%