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177962-28-6 molecular structure
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2-N-benzyl-4-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine

ChemBase ID: 310569
Molecular Formular: C14H18ClN5
Molecular Mass: 291.77922
Monoisotopic Mass: 291.12507328
SMILES and InChIs

SMILES:
c1(nc(nc(n1)Cl)NCc1ccccc1)NC(C)(C)C
Canonical SMILES:
Clc1nc(NCc2ccccc2)nc(n1)NC(C)(C)C
InChI:
InChI=1S/C14H18ClN5/c1-14(2,3)20-13-18-11(15)17-12(19-13)16-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,16,17,18,19,20)
InChIKey:
FGSWOHQRNTZAFG-UHFFFAOYSA-N

Cite this record

CBID:310569 http://www.chembase.cn/molecule-310569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-N-benzyl-4-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
2-N-benzyl-4-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
Synonyms
N-benzyl-N'-(tert-butyl)-6-chloro-1,3,5-triazine-2,4-diamine
CAS Number
177962-28-6
MDL Number
MFCD00421249

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8440275  LogD (pH = 7.4) 3.8458204 
Log P 3.8458433  Molar Refractivity 86.718 cm3
Polarizability 30.733625 Å3 Polar Surface Area 62.73 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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