2-(3-methylphenyl)-2-(morpholin-4-yl)ethan-1-amine

• ChemBase ID: 31686
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(C(c2cc(ccc2)C)CN)CCOCC1
• Canonical SMILES: NCC(c1cccc(c1)C)N1CCOCC1
• InChI: InChI=1S/C13H20N2O/c1-11-3-2-4-12(9-11)13(10-14)15-5-7-16-8-6-15/h2-4,9,13H,5-8,10,14H2,1H3
• InChIKey: VTZFEALSICCHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)-2-(morpholin-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3-methylphenyl)-2-(morpholin-4-yl)ethanamine
• Synonyms: 2-Morpholin-4-yl-2-m-tolyl-ethylamine; 2-(3-methylphenyl)-2-morpholin-4-ylethanamine

Database IDs

• MDL Number: MFCD09057602
• PubChem SID: 160994993
• PubChem CID: 16641371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5648062
• LogD (pH = 7.4): -0.08284135
• Log P: 1.4723468
• Molar Refractivity: 66.3364 cm^3
• Polarizability: 26.171366 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.62

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%