tert-butyl N-[3-(methylamino)propyl]carbamate

• ChemBase ID: 293751
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: O=C(OC(C)(C)C)NCCCNC
• Canonical SMILES: CNCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)11-7-5-6-10-4/h10H,5-7H2,1-4H3,(H,11,12)
• InChIKey: YIMSPDZAVBIXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(methylamino)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(methylamino)propyl]carbamate
• Synonyms: tert-Butyl 3-(methylamino)propylcarbamate

Database IDs

• CAS Number: 442514-22-9
• MDL Number: MFCD06808586
• PubChem SID: 180679282
• PubChem CID: 11309987

CALCULATED PROPERTIES

• Acid pKa: 16.081518
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6671321
• LogD (pH = 7.4): -2.1543946
• Log P: 0.5621948
• Molar Refractivity: 52.3816 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%