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31788-97-3 molecular structure
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(2-amino-1-phenylethyl)diethylamine

ChemBase ID: 31083
Molecular Formular: C12H20N2
Molecular Mass: 192.3006
Monoisotopic Mass: 192.16264865
SMILES and InChIs

SMILES:
C(N(CC)CC)(c1ccccc1)CN
Canonical SMILES:
NCC(c1ccccc1)N(CC)CC
InChI:
InChI=1S/C12H20N2/c1-3-14(4-2)12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4,10,13H2,1-2H3
InChIKey:
ZXCVEIVPQIPKIO-UHFFFAOYSA-N

Cite this record

CBID:31083 http://www.chembase.cn/molecule-31083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-amino-1-phenylethyl)diethylamine
IUPAC Traditional name
(2-amino-1-phenylethyl)diethylamine
Synonyms
N*1*,N*1*-Diethyl-1-phenyl-ethane-1,2-diamine
N-(2-amino-1-phenylethyl)-N,N-diethylamine
CAS Number
31788-97-3
MDL Number
MFCD06655136
PubChem SID
160994390
PubChem CID
3860307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3860307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6110232  LogD (pH = 7.4) -0.326529 
Log P 1.8910418  Molar Refractivity 61.7179 cm3
Polarizability 24.497196 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
194 - 196°C expand Show data source
Hydrophobicity(logP)
2.371 expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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