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73402-80-9 molecular structure
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tert-butyl(3-phenylprop-2-yn-1-yl)amine

ChemBase ID: 312455
Molecular Formular: C13H17N
Molecular Mass: 187.28078
Monoisotopic Mass: 187.13609955
SMILES and InChIs

SMILES:
C(#CCNC(C)(C)C)c1ccccc1
Canonical SMILES:
CC(NCC#Cc1ccccc1)(C)C
InChI:
InChI=1S/C13H17N/c1-13(2,3)14-11-7-10-12-8-5-4-6-9-12/h4-6,8-9,14H,11H2,1-3H3
InChIKey:
TXVWAFWRJIHFKG-UHFFFAOYSA-N

Cite this record

CBID:312455 http://www.chembase.cn/molecule-312455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl(3-phenylprop-2-yn-1-yl)amine
IUPAC Traditional name
tert-butyl(3-phenylprop-2-yn-1-yl)amine
Synonyms
N-(tert-butyl)-3-phenyl-2-propyn-1-amine
CAS Number
73402-80-9
MDL Number
MFCD07405535

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.0437392  LogD (pH = 7.4) 1.5474911 
Log P 3.0593982  Molar Refractivity 58.7435 cm3
Polarizability 23.713547 Å3 Polar Surface Area 12.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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