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1217702-12-9 molecular structure
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[(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 and InChIs

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

Cite this record

CBID:33131 http://www.chembase.cn/molecule-33131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1217702-12-9
MDL Number
MFCD12026775
PubChem SID
160996438
PubChem CID
25219079

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219079 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.13304122  LogD (pH = 7.4) 0.27789852 
Log P 2.891266  Molar Refractivity 71.465 cm3
Polarizability 29.227297 Å3 Polar Surface Area 52.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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