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158951-54-3 molecular structure
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3-{[(4-methylphenyl)methyl]amino}propan-1-ol

ChemBase ID: 306820
Molecular Formular: C11H17NO
Molecular Mass: 179.25878
Monoisotopic Mass: 179.13101417
SMILES and InChIs

SMILES:
N(CCCO)Cc1ccc(cc1)C
Canonical SMILES:
OCCCNCc1ccc(cc1)C
InChI:
InChI=1S/C11H17NO/c1-10-3-5-11(6-4-10)9-12-7-2-8-13/h3-6,12-13H,2,7-9H2,1H3
InChIKey:
HVQMLTSZXHJZRK-UHFFFAOYSA-N

Cite this record

CBID:306820 http://www.chembase.cn/molecule-306820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(4-methylphenyl)methyl]amino}propan-1-ol
IUPAC Traditional name
3-{[(4-methylphenyl)methyl]amino}propan-1-ol
Synonyms
3-[(4-methylbenzyl)amino]propan-1-ol
CAS Number
158951-54-3
MDL Number
MFCD04539582

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) -1.7520511  LogD (pH = 7.4) -0.6266222 
Log P 1.4148737  Molar Refractivity 55.5049 cm3
Polarizability 21.621372 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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