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30877-81-7 molecular structure
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1-[3-amino-4-(piperidin-1-yl)phenyl]ethan-1-one

ChemBase ID: 42224
Molecular Formular: C13H18N2O
Molecular Mass: 218.29482
Monoisotopic Mass: 218.14191321
SMILES and InChIs

SMILES:
c1(N2CCCCC2)c(cc(C(=O)C)cc1)N
Canonical SMILES:
Nc1cc(ccc1N1CCCCC1)C(=O)C
InChI:
InChI=1S/C13H18N2O/c1-10(16)11-5-6-13(12(14)9-11)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3
InChIKey:
XWGSSJKRNQYKBU-UHFFFAOYSA-N

Cite this record

CBID:42224 http://www.chembase.cn/molecule-42224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-amino-4-(piperidin-1-yl)phenyl]ethan-1-one
IUPAC Traditional name
1-[3-amino-4-(piperidin-1-yl)phenyl]ethanone
Synonyms
1-(3-Amino-4-piperidinophenyl)-1-ethanone
CAS Number
30877-81-7
MDL Number
MFCD00116065
PubChem SID
162046987
PubChem CID
2797335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2797335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.595848  H Acceptors
H Donor LogD (pH = 5.5) 1.6529881 
LogD (pH = 7.4) 1.6602836  Log P 1.6603774 
Molar Refractivity 67.7318 cm3 Polarizability 24.820824 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
133 - 136 °C expand Show data source
133-136°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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