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14006-31-6 molecular structure
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4-phenyloxan-4-amine

ChemBase ID: 31666
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
C1(c2ccccc2)(N)CCOCC1
Canonical SMILES:
NC1(CCOCC1)c1ccccc1
InChI:
InChI=1S/C11H15NO/c12-11(6-8-13-9-7-11)10-4-2-1-3-5-10/h1-5H,6-9,12H2
InChIKey:
FOYWQFRQKUWGJH-UHFFFAOYSA-N

Cite this record

CBID:31666 http://www.chembase.cn/molecule-31666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyloxan-4-amine
IUPAC Traditional name
4-phenyloxan-4-amine
Synonyms
4-phenyloxan-4-amine
4-Phenyl-tetrahydro-pyran-4-ylamine
(4-phenyltetrahydro-2H-pyran-4-yl)amine
CAS Number
14006-31-6
MDL Number
MFCD09903681
PubChem SID
160994973
PubChem CID
24273627

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0313919  LogD (pH = 7.4) -1.4151843 
Log P 0.98396903  Molar Refractivity 52.8965 cm3
Polarizability 21.037128 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.716 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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