2-[4-(1,3-benzoxazol-2-yl)morpholin-2-yl]ethan-1-amine

• ChemBase ID: 306438
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(nc2c(o1)cccc2)N1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C13H17N3O2/c14-6-5-10-9-16(7-8-17-10)13-15-11-3-1-2-4-12(11)18-13/h1-4,10H,5-9,14H2
• InChIKey: ZYYIUSRKWKCAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzoxazol-2-yl)morpholin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(1,3-benzoxazol-2-yl)morpholin-2-yl]ethanamine
• Synonyms: 2-[4-(1,3-benzoxazol-2-yl)morpholin-2-yl]ethanamine

Database IDs

• CAS Number: 1119450-65-5
• MDL Number: MFCD10699023

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8058141
• LogD (pH = 7.4): -1.3372896
• Log P: 1.2164018
• Molar Refractivity: 68.1849 cm^3
• Polarizability: 27.495646 Å^3
• Polar Surface Area: 64.52 Å^2