N-(oxan-4-ylmethyl)-3-(1,3-thiazol-2-yl)aniline

• ChemBase ID: 243216
• Molecular Formular: C15H18N2OS
• Molecular Mass: 274.38122
• Monoisotopic Mass: 274.11398421
• SMILES: c1(nccs1)c1cc(NCC2CCOCC2)ccc1
• Canonical SMILES: O1CCC(CC1)CNc1cccc(c1)c1nccs1
• InChI: InChI=1S/C15H18N2OS/c1-2-13(15-16-6-9-19-15)10-14(3-1)17-11-12-4-7-18-8-5-12/h1-3,6,9-10,12,17H,4-5,7-8,11H2
• InChIKey: LWZUDFWPRKIESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylmethyl)-3-(1,3-thiazol-2-yl)aniline
• IUPAC Traditional name: N-(oxan-4-ylmethyl)-3-(1,3-thiazol-2-yl)aniline
• Synonyms: N-(oxan-4-ylmethyl)-3-(1,3-thiazol-2-yl)aniline

Database IDs

• MDL Number: MFCD17337640
• PubChem SID: 164299126
• PubChem CID: 55066082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5037699
• LogD (pH = 7.4): 2.5507412
• Log P: 2.5513737
• Molar Refractivity: 89.8553 cm^3
• Polarizability: 30.52768 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.544

Product Information

• Purity: 95%