[(1r,4r)-4-(5-methyl-1,3-benzoxazol-2-yl)cyclohexyl]methanamine

• ChemBase ID: 33131
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: n1c(oc2c1cc(cc2)C)[C@@H]1CC[C@H](CC1)CN
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C15H20N2O/c1-10-2-7-14-13(8-10)17-15(18-14)12-5-3-11(9-16)4-6-12/h2,7-8,11-12H,3-6,9,16H2,1H3/t11-,12-
• InChIKey: DAZIVKWNLZVHJC-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1r,4r)-4-(5-methyl-1,3-benzoxazol-2-yl)cyclohexyl]methanamine
• IUPAC Traditional name: [(1r,4r)-4-(5-methyl-1,3-benzoxazol-2-yl)cyclohexyl]methanamine
• Synonyms: rac-1-[trans-4-(5-methyl-1,3-benzoxazol-2-yl)cyclohexyl]methanamine; [4-(5-Methyl-1,3-benzoxazol-2-yl)cyclohexyl]-methylamine

Database IDs

• CAS Number: 1217702-12-9
• MDL Number: MFCD12026775
• PubChem SID: 160996438
• PubChem CID: 25219079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13304122
• LogD (pH = 7.4): 0.27789852
• Log P: 2.891266
• Molar Refractivity: 71.465 cm^3
• Polarizability: 29.227297 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false