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60283-14-9 molecular structure
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1-[2-amino-5-(piperidin-1-yl)phenyl]ethan-1-one

ChemBase ID: 40204
Molecular Formular: C13H18N2O
Molecular Mass: 218.29482
Monoisotopic Mass: 218.14191321
SMILES and InChIs

SMILES:
c1(cc(N2CCCCC2)ccc1N)C(=O)C
Canonical SMILES:
CC(=O)c1cc(ccc1N)N1CCCCC1
InChI:
InChI=1S/C13H18N2O/c1-10(16)12-9-11(5-6-13(12)14)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3
InChIKey:
KOJWMWIBEZYOOE-UHFFFAOYSA-N

Cite this record

CBID:40204 http://www.chembase.cn/molecule-40204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-amino-5-(piperidin-1-yl)phenyl]ethan-1-one
IUPAC Traditional name
1-[2-amino-5-(piperidin-1-yl)phenyl]ethanone
Synonyms
1-(2-Amino-5-piperidinophenyl)-1-ethanone
2-Amino-5-(piperidin-1-yl)acetophenone
2-Acetyl-4-(piperidin-1-yl)aniline
1-(3-Acetyl-4-aminophenyl)piperidine
1-[2-Amino-5-(piperidin-1-yl)phenyl]ethan-1-one
CAS Number
60283-14-9
MDL Number
MFCD08276934
PubChem SID
162044967
PubChem CID
13813688

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.252357  H Acceptors
H Donor LogD (pH = 5.5) 1.5279514 
LogD (pH = 7.4) 2.2834463  Log P 2.3103774 
Molar Refractivity 67.7318 cm3 Polarizability 24.820919 Å3
Polar Surface Area 46.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66 - 68 °C expand Show data source
66-68°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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