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4439-56-9 molecular structure
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N-(furan-2-ylmethyl)aniline

ChemBase ID: 251804
Molecular Formular: C11H11NO
Molecular Mass: 173.21114
Monoisotopic Mass: 173.08406398
SMILES and InChIs

SMILES:
c1(occc1)CNc1ccccc1
Canonical SMILES:
c1ccc(cc1)NCc1ccco1
InChI:
InChI=1S/C11H11NO/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-11/h1-8,12H,9H2
InChIKey:
HCYZEVXWZFESIN-UHFFFAOYSA-N

Cite this record

CBID:251804 http://www.chembase.cn/molecule-251804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(furan-2-ylmethyl)aniline
IUPAC Traditional name
N-(furan-2-ylmethyl)aniline
Synonyms
N-(2-furylmethyl)-N-phenylamine
CAS Number
4439-56-9
MDL Number
MFCD00956422
PubChem SID
164307714
PubChem CID
57541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-23491 external link Add to cart Please log in.
Data Source Data ID
PubChem 57541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.521906  H Acceptors
H Donor LogD (pH = 5.5) 2.2288795 
LogD (pH = 7.4) 2.2307203  Log P 2.2307436 
Molar Refractivity 53.2553 cm3 Polarizability 19.7708 Å3
Polar Surface Area 25.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.265 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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