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41876-70-4 molecular structure
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N,N-diethyl-4-ethynylaniline

ChemBase ID: 800377
Molecular Formular: C12H15N
Molecular Mass: 173.2542
Monoisotopic Mass: 173.12044949
SMILES and InChIs

SMILES:
N(c1ccc(cc1)C#C)(CC)CC
Canonical SMILES:
CCN(c1ccc(cc1)C#C)CC
InChI:
InChI=1S/C12H15N/c1-4-11-7-9-12(10-8-11)13(5-2)6-3/h1,7-10H,5-6H2,2-3H3
InChIKey:
CBCACOCJKPPSMS-UHFFFAOYSA-N

Cite this record

CBID:800377 http://www.chembase.cn/molecule-800377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-4-ethynylaniline
IUPAC Traditional name
N,N-diethyl-4-ethynylaniline
Synonyms
Diethyl-(4-ethynyl-phenyl)-amine
CAS Number
41876-70-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15868 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15868 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.512072  LogD (pH = 7.4) 2.936454 
Log P 2.945741  Molar Refractivity 55.1561 cm3
Polarizability 21.45594 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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