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3217-00-3 molecular structure
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3-({2-[(2-cyanoethyl)amino]ethyl}amino)propanenitrile

ChemBase ID: 229585
Molecular Formular: C8H14N4
Molecular Mass: 166.22356
Monoisotopic Mass: 166.12184647
SMILES and InChIs

SMILES:
N#CCCNCCNCCC#N
Canonical SMILES:
N#CCCNCCNCCC#N
InChI:
InChI=1S/C8H14N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-2,5-8H2
InChIKey:
RHRVANRKEISTIR-UHFFFAOYSA-N

Cite this record

CBID:229585 http://www.chembase.cn/molecule-229585.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({2-[(2-cyanoethyl)amino]ethyl}amino)propanenitrile
IUPAC Traditional name
3-({2-[(2-cyanoethyl)amino]ethyl}amino)propanenitrile
Synonyms
3-[2-(2-Cyano-ethylamino)-ethylamino]-propionitrile
CAS Number
3217-00-3
MDL Number
MFCD06654906
PubChem SID
164285495
PubChem CID
76685

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02347 external link Add to cart Please log in.
Data Source Data ID
PubChem 76685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.0548785  LogD (pH = 7.4) -1.3699983 
Log P -1.0113921  Molar Refractivity 46.9444 cm3
Polarizability 18.203407 Å3 Polar Surface Area 71.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.01 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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