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90765-35-8 molecular structure
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3-{[(5-methylthiophen-2-yl)methyl]amino}propan-1-ol

ChemBase ID: 312635
Molecular Formular: C9H15NOS
Molecular Mass: 185.2865
Monoisotopic Mass: 185.08743511
SMILES and InChIs

SMILES:
s1c(ccc1C)CNCCCO
Canonical SMILES:
Cc1ccc(s1)CNCCCO
InChI:
InChI=1S/C9H15NOS/c1-8-3-4-9(12-8)7-10-5-2-6-11/h3-4,10-11H,2,5-7H2,1H3
InChIKey:
XFBBFALTKHOXOY-UHFFFAOYSA-N

Cite this record

CBID:312635 http://www.chembase.cn/molecule-312635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
IUPAC Traditional name
3-{[(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
Synonyms
3-{[(5-methyl-2-thienyl)methyl]amino}-1-propanol
CAS Number
90765-35-8
MDL Number
MFCD04569093

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6285322  LogD (pH = 7.4) -0.2504031 
Log P 1.4601946  Molar Refractivity 52.4099 cm3
Polarizability 20.249197 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

INTERNET

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