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400747-21-9 molecular structure
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methyl({[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl})amine

ChemBase ID: 310344
Molecular Formular: C16H17N5
Molecular Mass: 279.33968
Monoisotopic Mass: 279.14839557
SMILES and InChIs

SMILES:
c1(n(nnn1)c1c(C)cccc1)C(c1ccccc1)NC
Canonical SMILES:
CNC(c1nnnn1c1ccccc1C)c1ccccc1
InChI:
InChI=1S/C16H17N5/c1-12-8-6-7-11-14(12)21-16(18-19-20-21)15(17-2)13-9-4-3-5-10-13/h3-11,15,17H,1-2H3
InChIKey:
ARRSSNICHKPBLZ-UHFFFAOYSA-N

Cite this record

CBID:310344 http://www.chembase.cn/molecule-310344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl})amine
IUPAC Traditional name
methyl({[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl](phenyl)methyl})amine
Synonyms
N-methyl-1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]-1-phenylmethanamine
CAS Number
400747-21-9
MDL Number
MFCD01821143

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) 1.5379717  LogD (pH = 7.4) 2.931537 
Log P 3.0920362  Molar Refractivity 84.967 cm3
Polarizability 32.239674 Å3 Polar Surface Area 55.63 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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