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27969-75-1 molecular structure
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3-(piperidin-1-yl)aniline

ChemBase ID: 77036
Molecular Formular: C11H16N2
Molecular Mass: 176.25814
Monoisotopic Mass: 176.13134852
SMILES and InChIs

SMILES:
N1(c2cc(ccc2)N)CCCCC1
Canonical SMILES:
Nc1cccc(c1)N1CCCCC1
InChI:
InChI=1S/C11H16N2/c12-10-5-4-6-11(9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8,12H2
InChIKey:
HHPBFHJCBMETRO-UHFFFAOYSA-N

Cite this record

CBID:77036 http://www.chembase.cn/molecule-77036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(piperidin-1-yl)aniline
IUPAC Traditional name
3-(piperidin-1-yl)aniline
Synonyms
3-piperidin-1-ylaniline
3-(piperidin-1-yl)aniline
3-Piperidin-1-ylaniline 95%
CAS Number
27969-75-1
MDL Number
MFCD00234760
PubChem SID
162041935
PubChem CID
7127806

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5665958  LogD (pH = 7.4) 2.089565 
Log P 2.1027298  Molar Refractivity 57.329 cm3
Polarizability 21.104874 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)
Hydrophobicity(logP)
1.753 expand Show data source
Storage Warning
Harmful 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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