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842974-82-7 molecular structure
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(furan-2-ylmethyl)(1H-indol-3-ylmethyl)amine

ChemBase ID: 16140
Molecular Formular: C14H14N2O
Molecular Mass: 226.27376
Monoisotopic Mass: 226.11061308
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccc2)CNCc1occc1
Canonical SMILES:
N(Cc1c[nH]c2c1cccc2)Cc1ccco1
InChI:
InChI=1S/C14H14N2O/c1-2-6-14-13(5-1)11(9-16-14)8-15-10-12-4-3-7-17-12/h1-7,9,15-16H,8,10H2
InChIKey:
BBKIWSNSSIOBHU-UHFFFAOYSA-N

Cite this record

CBID:16140 http://www.chembase.cn/molecule-16140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(furan-2-ylmethyl)(1H-indol-3-ylmethyl)amine
IUPAC Traditional name
(furan-2-ylmethyl)(1H-indol-3-ylmethyl)amine
Synonyms
Furan-2-ylmethyl-(1H-indol-3-ylmethyl)-amine
CAS Number
842974-82-7
MDL Number
MFCD05861746
PubChem SID
160979447
PubChem CID
3156801

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3156801 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.975804  H Acceptors
H Donor LogD (pH = 5.5) -0.053147033 
LogD (pH = 7.4) 1.6810545  Log P 2.4150765 
Molar Refractivity 67.396 cm3 Polarizability 27.245459 Å3
Polar Surface Area 40.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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