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20028-36-8 molecular structure
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(1-benzyl-1H-1,3-benzodiazol-2-yl)methanamine

ChemBase ID: 293445
Molecular Formular: C15H15N3
Molecular Mass: 237.2997
Monoisotopic Mass: 237.1265975
SMILES and InChIs

SMILES:
NCc1nc2ccccc2n1Cc1ccccc1
Canonical SMILES:
NCc1nc2c(n1Cc1ccccc1)cccc2
InChI:
InChI=1S/C15H15N3/c16-10-15-17-13-8-4-5-9-14(13)18(15)11-12-6-2-1-3-7-12/h1-9H,10-11,16H2
InChIKey:
VEVDESVNDYRKCI-UHFFFAOYSA-N

Cite this record

CBID:293445 http://www.chembase.cn/molecule-293445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-benzyl-1H-1,3-benzodiazol-2-yl)methanamine
IUPAC Traditional name
(1-benzyl-1,3-benzodiazol-2-yl)methanamine
Synonyms
C-(1-BENZYL-1H-BENZOIMIDAZOL-2-YL)-METHYLAMINE
(1-Benzyl-1H-benzo[d]imidazol-2-yl)methanamine
CAS Number
20028-36-8
MDL Number
MFCD03855233
PubChem SID
180678976
PubChem CID
4988996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4988996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.049155015  LogD (pH = 7.4) 1.6401112 
Log P 2.406588  Molar Refractivity 72.2782 cm3
Polarizability 29.467737 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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