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162104750 molecular structure
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4-(4-methylpiperidin-1-yl)aniline dihydrochloride

ChemBase ID: 90432
Molecular Formular: C12H20Cl2N2
Molecular Mass: 263.2066
Monoisotopic Mass: 262.10035401
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)N)CCC(CC1)C.Cl.Cl
Canonical SMILES:
CC1CCN(CC1)c1ccc(cc1)N.Cl.Cl
InChI:
InChI=1S/C12H18N2.2ClH/c1-10-6-8-14(9-7-10)12-4-2-11(13)3-5-12;;/h2-5,10H,6-9,13H2,1H3;2*1H
InChIKey:
WJZVOBPLZWQHHF-UHFFFAOYSA-N

Cite this record

CBID:90432 http://www.chembase.cn/molecule-90432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methylpiperidin-1-yl)aniline dihydrochloride
IUPAC Traditional name
4-(4-methylpiperidin-1-yl)aniline dihydrochloride
Synonyms
4-(4-Methylpiperidin-1-yl)aniline dihydrochloride
PubChem SID
162104750
PubChem CID
16248222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 16248222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6914986  LogD (pH = 7.4) 2.1724465 
Log P 2.389749  Molar Refractivity 61.8776 cm3
Polarizability 22.949396 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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