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57718-47-5 molecular structure
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1-N-(1-benzylpiperidin-4-yl)benzene-1,2-diamine

ChemBase ID: 73553
Molecular Formular: C18H23N3
Molecular Mass: 281.39532
Monoisotopic Mass: 281.18919775
SMILES and InChIs

SMILES:
Nc1c(cccc1)NC1CCN(CC1)Cc1ccccc1
Canonical SMILES:
Nc1ccccc1NC1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C18H23N3/c19-17-8-4-5-9-18(17)20-16-10-12-21(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,20H,10-14,19H2
InChIKey:
MHXACMFKKGZLNW-UHFFFAOYSA-N

Cite this record

CBID:73553 http://www.chembase.cn/molecule-73553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N-(1-benzylpiperidin-4-yl)benzene-1,2-diamine
IUPAC Traditional name
1-N-(1-benzylpiperidin-4-yl)benzene-1,2-diamine
Synonyms
N1-(1-benzyl-4-piperidyl)benzene-1,2-diamine
N-(1-Benzyl-4-piperidyl)benzene-1,2-diamine, tech
CAS Number
57718-47-5
MDL Number
MFCD00023740
PubChem SID
162038472
PubChem CID
93779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 93779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.81054777  LogD (pH = 7.4) 0.83449537 
Log P 2.3683772  Molar Refractivity 91.0159 cm3
Polarizability 34.102783 Å3 Polar Surface Area 41.29 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111-112°C expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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