N,N-diethyl-2-(naphthalen-1-yloxy)propanamide

• ChemBase ID: 152829
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2
• Canonical SMILES: CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC
• InChI: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
• InChIKey: WXZVAROIGSFCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-(naphthalen-1-yloxy)propanamide
• IUPAC Traditional name: N,N-diethyl-2-(naphthalen-1-yloxy)propanamide
• Synonyms: N,N-Diethyl-2-(1-naphthyloxy)propanamide; N,N-Diethyl-2-(1-naphthyloxy)propanamide; Napropamid; N,N-Diethyl-2-(naphthalen-1-yloxy)propanamide; N,N-二乙基-2-(1-萘氧基)丙酰胺; N,N-二乙基-2-(1-萘氧基)丙酰胺; 敌草胺

Database IDs

• CAS Number: 15299-99-7
• EC Number: 239-333-3
• MDL Number: MFCD00055354
• Beilstein Number: 6809160
• PubChem SID: 24879643; 162246972; 24862253
• PubChem CID: 27189

CALCULATED PROPERTIES

• Acid pKa: 17.29697
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2058244
• LogD (pH = 7.4): 3.2058244
• Log P: 3.2058244
• Molar Refractivity: 80.6627 cm^3
• Polarizability: 32.65244 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-78 °C(lit.)

Safety Information

• RTECS: UE3600000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Grade: PESTANAL®, analytical standard
• Linear Formula: C10H7OCH(CH3)CON(CH2CH3)2

DETAILS

Sigma Aldrich - 559784

Packaging
5 g in glass bottle

Sigma Aldrich - 36175

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