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14668-91-8 molecular structure
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methyl[(5-methylfuran-2-yl)methyl]amine

ChemBase ID: 16957
Molecular Formular: C7H11NO
Molecular Mass: 125.16834
Monoisotopic Mass: 125.08406398
SMILES and InChIs

SMILES:
c1(oc(cc1)C)CNC
Canonical SMILES:
CNCc1ccc(o1)C
InChI:
InChI=1S/C7H11NO/c1-6-3-4-7(9-6)5-8-2/h3-4,8H,5H2,1-2H3
InChIKey:
GHATXKUOUZLMGN-UHFFFAOYSA-N

Cite this record

CBID:16957 http://www.chembase.cn/molecule-16957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(5-methylfuran-2-yl)methyl]amine
IUPAC Traditional name
methyl[(5-methylfuran-2-yl)methyl]amine
Synonyms
N-methyl-1-(5-methyl-2-furyl)methanamine
Methyl-(5-methyl-furan-2-ylmethyl)-amine
N-methyl-N-[(5-methyl-2-furyl)methyl]amine
CAS Number
14668-91-8
MDL Number
MFCD04633425
PubChem SID
160980264
PubChem CID
2416532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2416532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9670919  LogD (pH = 7.4) -0.27528927 
Log P 0.79140264  Molar Refractivity 36.8466 cm3
Polarizability 14.161099 Å3 Polar Surface Area 25.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.185 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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