tert-butyl N-(3-aminopropyl)-N-(2-methylprop-2-enoyl)carbamate

• ChemBase ID: 70494
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(N(C(=O)C(=C)C)CCCN)OC(C)(C)C
• Canonical SMILES: NCCCN(C(=O)C(=C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O3/c1-9(2)10(15)14(8-6-7-13)11(16)17-12(3,4)5/h1,6-8,13H2,2-5H3
• InChIKey: XACRUIWMDMEPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-aminopropyl)-N-(2-methylprop-2-enoyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-aminopropyl)-N-(2-methylprop-2-enoyl)carbamate
• Synonyms: tert-Butyl (3-aminopropyl)(methacryloyl)carbamate

Database IDs

• CAS Number: 1373253-18-9
• MDL Number: MFCD21604146
• PubChem SID: 162103495
• PubChem CID: 56965761

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7384242
• LogD (pH = 7.4): -1.0137144
• Log P: 1.2700663
• Molar Refractivity: 66.1777 cm^3
• Polarizability: 26.101933 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%