2-(chloromethyl)-4-(2-methylpropyl)morpholine

• ChemBase ID: 249441
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: N1(CC(OCC1)CCl)CC(C)C
• Canonical SMILES: ClCC1OCCN(C1)CC(C)C
• InChI: InChI=1S/C9H18ClNO/c1-8(2)6-11-3-4-12-9(5-10)7-11/h8-9H,3-7H2,1-2H3
• InChIKey: MRKPERKTMLOJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(2-methylpropyl)morpholine
• IUPAC Traditional name: 2-(chloromethyl)-4-(2-methylpropyl)morpholine
• Synonyms: 2-(chloromethyl)-4-isobutylmorpholine

Database IDs

• MDL Number: MFCD06655811
• PubChem SID: 164305351
• PubChem CID: 4962385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.12936836
• LogD (pH = 7.4): 1.5387883
• Log P: 1.940229
• Molar Refractivity: 51.8203 cm^3
• Polarizability: 20.619583 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.356

Product Information

• Purity: 95%