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55403-26-4 molecular structure
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3-chloro-4-(piperidin-1-yl)aniline

ChemBase ID: 12913
Molecular Formular: C11H15ClN2
Molecular Mass: 210.7032
Monoisotopic Mass: 210.09237617
SMILES and InChIs

SMILES:
c1c(c(cc(c1)N)Cl)N1CCCCC1
Canonical SMILES:
Nc1ccc(c(c1)Cl)N1CCCCC1
InChI:
InChI=1S/C11H15ClN2/c12-10-8-9(13)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2
InChIKey:
NIGYLYWAEONQRX-UHFFFAOYSA-N

Cite this record

CBID:12913 http://www.chembase.cn/molecule-12913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-(piperidin-1-yl)aniline
IUPAC Traditional name
3-chloro-4-(piperidin-1-yl)aniline
Synonyms
3-chloro-4-(piperidin-1-yl)aniline
3-Chloro-4-piperidin-1-yl-phenylamine
CAS Number
55403-26-4
MDL Number
MFCD02221797
PubChem SID
160976220
PubChem CID
736350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5375087  LogD (pH = 7.4) 2.7041705 
Log P 2.7067745  Molar Refractivity 62.1338 cm3
Polarizability 22.951374 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53 - 55°C expand Show data source
Hydrophobicity(logP)
2.797 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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