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61981-79-1 molecular structure
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2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine

ChemBase ID: 118088
Molecular Formular: C10H13N3
Molecular Mass: 175.23032
Monoisotopic Mass: 175.11094743
SMILES and InChIs

SMILES:
n1c(n(c2c1cccc2)CCN)C
Canonical SMILES:
NCCn1c(C)nc2c1cccc2
InChI:
InChI=1S/C10H13N3/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11/h2-5H,6-7,11H2,1H3
InChIKey:
UREWYRDRWNMMAZ-UHFFFAOYSA-N

Cite this record

CBID:118088 http://www.chembase.cn/molecule-118088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine
IUPAC Traditional name
2-(2-methyl-1,3-benzodiazol-1-yl)ethanamine
Synonyms
2-(2-Methyl-benzoimidazol-1-yl)-ethylamine
2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine
CAS Number
61981-79-1
MDL Number
MFCD06803455
PubChem SID
162089874
PubChem CID
4379477

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4379477 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.86871  LogD (pH = 7.4) -1.4289988 
Log P 0.80926096  Molar Refractivity 52.2557 cm3
Polarizability 21.587715 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
235 - 237°C expand Show data source
Partition Coefficient
1.094 expand Show data source
Hydrophobicity(logP)
1.097 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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