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454482-12-3 molecular structure
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4-(1-methylpiperidin-4-yl)aniline

ChemBase ID: 68038
Molecular Formular: C12H18N2
Molecular Mass: 190.28472
Monoisotopic Mass: 190.14699859
SMILES and InChIs

SMILES:
Nc1ccc(cc1)C1CCN(CC1)C
Canonical SMILES:
CN1CCC(CC1)c1ccc(cc1)N
InChI:
InChI=1S/C12H18N2/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-5,11H,6-9,13H2,1H3
InChIKey:
BNYVBWBKNDWCQW-UHFFFAOYSA-N

Cite this record

CBID:68038 http://www.chembase.cn/molecule-68038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-methylpiperidin-4-yl)aniline
IUPAC Traditional name
4-(1-methylpiperidin-4-yl)aniline
Synonyms
4-(1-Methylpiperidin-4-yl)aniline
4-(1-METHYL-PIPERIDIN-4-YL)-ANILINE
CAS Number
454482-12-3
MDL Number
MFCD01788290
PubChem SID
162033770
PubChem CID
21959529

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7134185  LogD (pH = 7.4) -0.22042519 
Log P 1.6324327  Molar Refractivity 61.4741 cm3
Polarizability 23.27011 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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