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721453-52-7 molecular structure
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3-{[(4-bromophenyl)methyl]amino}propan-1-ol

ChemBase ID: 312540
Molecular Formular: C10H14BrNO
Molecular Mass: 244.12826
Monoisotopic Mass: 243.02587607
SMILES and InChIs

SMILES:
c1(Br)ccc(cc1)CNCCCO
Canonical SMILES:
OCCCNCc1ccc(cc1)Br
InChI:
InChI=1S/C10H14BrNO/c11-10-4-2-9(3-5-10)8-12-6-1-7-13/h2-5,12-13H,1,6-8H2
InChIKey:
GIYMFORZQSXEQM-UHFFFAOYSA-N

Cite this record

CBID:312540 http://www.chembase.cn/molecule-312540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(4-bromophenyl)methyl]amino}propan-1-ol
IUPAC Traditional name
3-{[(4-bromophenyl)methyl]amino}propan-1-ol
Synonyms
3-[(4-bromobenzyl)amino]-1-propanol
CAS Number
721453-52-7
MDL Number
MFCD04569557

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) -1.4691833  LogD (pH = 7.4) -0.23088506 
Log P 1.670205  Molar Refractivity 58.0865 cm3
Polarizability 22.576393 Å3 Polar Surface Area 32.26 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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