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431071-96-4 molecular structure
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2-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]amino}ethan-1-ol

ChemBase ID: 311710
Molecular Formular: C12H17N3O
Molecular Mass: 219.28288
Monoisotopic Mass: 219.13716218
SMILES and InChIs

SMILES:
c1(n(c2c(n1)cccc2)C(C)C)NCCO
Canonical SMILES:
OCCNc1nc2c(n1C(C)C)cccc2
InChI:
InChI=1S/C12H17N3O/c1-9(2)15-11-6-4-3-5-10(11)14-12(15)13-7-8-16/h3-6,9,16H,7-8H2,1-2H3,(H,13,14)
InChIKey:
ALQHGOBGSFGCMS-UHFFFAOYSA-N

Cite this record

CBID:311710 http://www.chembase.cn/molecule-311710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]amino}ethan-1-ol
IUPAC Traditional name
2-[(1-isopropyl-1,3-benzodiazol-2-yl)amino]ethanol
Synonyms
2-[(1-isopropyl-1H-benzimidazol-2-yl)amino]ethanol
CAS Number
431071-96-4
MDL Number
MFCD02630559

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) 0.6615967  LogD (pH = 7.4) 1.6366926 
Log P 1.7234892  Molar Refractivity 64.992 cm3
Polarizability 25.53264 Å3 Polar Surface Area 50.08 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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