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339207-77-1 molecular structure
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2-(benzylamino)-3-(1H-imidazol-5-yl)propan-1-ol

ChemBase ID: 311825
Molecular Formular: C13H17N3O
Molecular Mass: 231.29358
Monoisotopic Mass: 231.13716218
SMILES and InChIs

SMILES:
n1c[nH]c(c1)CC(NCc1ccccc1)CO
Canonical SMILES:
OCC(Cc1cnc[nH]1)NCc1ccccc1
InChI:
InChI=1S/C13H17N3O/c17-9-13(6-12-8-14-10-16-12)15-7-11-4-2-1-3-5-11/h1-5,8,10,13,15,17H,6-7,9H2,(H,14,16)
InChIKey:
ARSAGVGSZLEXHZ-UHFFFAOYSA-N

Cite this record

CBID:311825 http://www.chembase.cn/molecule-311825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzylamino)-3-(1H-imidazol-5-yl)propan-1-ol
IUPAC Traditional name
2-(benzylamino)-3-(3H-imidazol-4-yl)propan-1-ol
Synonyms
2-(benzylamino)-3-(1H-imidazol-5-yl)propan-1-ol
CAS Number
339207-77-1
MDL Number
MFCD20503017

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) -3.0764835  LogD (pH = 7.4) -1.3364238 
Log P 0.48722365  Molar Refractivity 67.5788 cm3
Polarizability 26.168726 Å3 Polar Surface Area 60.94 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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