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878620-99-6 molecular structure
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4-amino-2-(4-methylpiperidin-1-yl)benzamide

ChemBase ID: 16712
Molecular Formular: C13H19N3O
Molecular Mass: 233.30946
Monoisotopic Mass: 233.15281224
SMILES and InChIs

SMILES:
c1(N2CCC(CC2)C)c(ccc(c1)N)C(=O)N
Canonical SMILES:
CC1CCN(CC1)c1cc(N)ccc1C(=O)N
InChI:
InChI=1S/C13H19N3O/c1-9-4-6-16(7-5-9)12-8-10(14)2-3-11(12)13(15)17/h2-3,8-9H,4-7,14H2,1H3,(H2,15,17)
InChIKey:
XKBFMRZNLABVRZ-UHFFFAOYSA-N

Cite this record

CBID:16712 http://www.chembase.cn/molecule-16712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-(4-methylpiperidin-1-yl)benzamide
IUPAC Traditional name
4-amino-2-(4-methylpiperidin-1-yl)benzamide
Synonyms
4-Amino-2-(4-methyl-piperidin-1-yl)-benzamide
CAS Number
878620-99-6
MDL Number
MFCD07391277
PubChem SID
160980019
PubChem CID
6486843

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
018705 external link Add to cart Please log in.
Data Source Data ID
PubChem 6486843 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.625117  H Acceptors
H Donor LogD (pH = 5.5) 1.2263476 
LogD (pH = 7.4) 1.2402096  Log P 1.2403892 
Molar Refractivity 70.956 cm3 Polarizability 25.75907 Å3
Polar Surface Area 72.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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