N-benzyl-2,2-dimethyl-N-(propan-2-yl)propanamide

• ChemBase ID: 158093
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C
• Canonical SMILES: CC(N(C(=O)C(C)(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
• InChIKey: RJKCKKDSSSRYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2,2-dimethyl-N-(propan-2-yl)propanamide
• IUPAC Traditional name: tebutam
• Synonyms: N-Benzyl-N-isopropylpivalamide; Tebutam; N-苄基-N-异丙基三甲基乙酰胺; 牧草胺

Database IDs

• CAS Number: 35256-85-0
• EC Number: 252-470-3
• MDL Number: MFCD00145351
• Beilstein Number: 2838127
• PubChem SID: 162252229; 24862554
• PubChem CID: 92299

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.714455
• LogD (pH = 7.4): 3.7144563
• Log P: 3.7144563
• Molar Refractivity: 71.7417 cm^3
• Polarizability: 28.131096 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 176 °F; 80 °C

Safety Information

• RTECS: UE3152000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H23NO

DETAILS

Sigma Aldrich - 36566

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH