tert-butyl N-[4-methyl-1-(methylamino)pentan-3-yl]carbamate

• ChemBase ID: 286463
• Molecular Formular: C12H26N2O2
• Molecular Mass: 230.34704
• Monoisotopic Mass: 230.19942808
• SMILES: C(=O)(NC(C(C)C)CCNC)OC(C)(C)C
• Canonical SMILES: CNCCC(C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H26N2O2/c1-9(2)10(7-8-13-6)14-11(15)16-12(3,4)5/h9-10,13H,7-8H2,1-6H3,(H,14,15)
• InChIKey: FQPICDIBZAXAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-methyl-1-(methylamino)pentan-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-methyl-1-(methylamino)pentan-3-yl]carbamate
• Synonyms: tert-butyl N-[4-methyl-1-(methylamino)pentan-3-yl]carbamate

Database IDs

• MDL Number: MFCD22056483
• PubChem SID: 180671994
• PubChem CID: 72111975

CALCULATED PROPERTIES

• Acid pKa: 15.489171
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3626873
• LogD (pH = 7.4): -0.8413049
• Log P: 1.866265
• Molar Refractivity: 65.796 cm^3
• Polarizability: 26.257692 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%