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7031-53-0 molecular structure
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2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine

ChemBase ID: 306686
Molecular Formular: C12H17N3
Molecular Mass: 203.28348
Monoisotopic Mass: 203.14224756
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)ccc(c2)C)C(N)C(C)C
Canonical SMILES:
CC(C(c1nc2c([nH]1)ccc(c2)C)N)C
InChI:
InChI=1S/C12H17N3/c1-7(2)11(13)12-14-9-5-4-8(3)6-10(9)15-12/h4-7,11H,13H2,1-3H3,(H,14,15)
InChIKey:
FYXUYWWJKLWESE-UHFFFAOYSA-N

Cite this record

CBID:306686 http://www.chembase.cn/molecule-306686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine
IUPAC Traditional name
2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine
Synonyms
2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propan-1-amine
CAS Number
7031-53-0
MDL Number
MFCD12168669

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.28413156  LogD (pH = 7.4) 1.3134103 
Log P 2.4281197  Molar Refractivity 61.2996 cm3
Polarizability 25.365122 Å3 Polar Surface Area 54.7 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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