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869942-31-4 molecular structure
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(butan-2-yl)[(5-methylthiophen-2-yl)methyl]amine

ChemBase ID: 312563
Molecular Formular: C10H17NS
Molecular Mass: 183.31368
Monoisotopic Mass: 183.10817055
SMILES and InChIs

SMILES:
s1c(ccc1C)CNC(CC)C
Canonical SMILES:
CCC(NCc1ccc(s1)C)C
InChI:
InChI=1S/C10H17NS/c1-4-8(2)11-7-10-6-5-9(3)12-10/h5-6,8,11H,4,7H2,1-3H3
InChIKey:
MDCNRQVLVQOPJQ-UHFFFAOYSA-N

Cite this record

CBID:312563 http://www.chembase.cn/molecule-312563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(butan-2-yl)[(5-methylthiophen-2-yl)methyl]amine
IUPAC Traditional name
[(5-methylthiophen-2-yl)methyl](sec-butyl)amine
Synonyms
N-[(5-methyl-2-thienyl)methyl]-2-butanamine
CAS Number
869942-31-4
MDL Number
MFCD04543183

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.19432558  LogD (pH = 7.4) 1.1720061 
Log P 3.3862422  Molar Refractivity 54.9436 cm3
Polarizability 21.476837 Å3 Polar Surface Area 12.03 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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