{1-[(dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methanamine

• ChemBase ID: 273512
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: n1c(oc(c1C)C)CN1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1oc(c(n1)C)C
• InChI: InChI=1S/C12H21N3O/c1-9-10(2)16-12(14-9)8-15-5-3-11(7-13)4-6-15/h11H,3-8,13H2,1-2H3
• InChIKey: SUJAAXWRRAOFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methanamine
• IUPAC Traditional name: {1-[(dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methanamine
• Synonyms: {1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methanamine

Database IDs

• MDL Number: MFCD16169516
• PubChem SID: 164329422
• PubChem CID: 52203126

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.266991
• LogD (pH = 7.4): -3.1508992
• Log P: -0.067589544
• Molar Refractivity: 64.5781 cm^3
• Polarizability: 25.047382 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.032

Product Information

• Purity: 95%