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771572-29-3 molecular structure
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(5-methyl-2-phenylfuran-3-yl)methanamine

ChemBase ID: 89627
Molecular Formular: C12H13NO
Molecular Mass: 187.23772
Monoisotopic Mass: 187.09971404
SMILES and InChIs

SMILES:
o1c(cc(c1c1ccccc1)CN)C
Canonical SMILES:
NCc1cc(oc1c1ccccc1)C
InChI:
InChI=1S/C12H13NO/c1-9-7-11(8-13)12(14-9)10-5-3-2-4-6-10/h2-7H,8,13H2,1H3
InChIKey:
PQZVRVFUCJMCRZ-UHFFFAOYSA-N

Cite this record

CBID:89627 http://www.chembase.cn/molecule-89627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methyl-2-phenylfuran-3-yl)methanamine
IUPAC Traditional name
(5-methyl-2-phenylfuran-3-yl)methanamine
Synonyms
(5-methyl-2-phenyl-3-furyl)methylamine
(5-Methyl-2-phenylfur-3-yl)methylamine
3-(Aminomethyl)-5-methyl-2-phenylfuran 97%
CAS Number
771572-29-3
MDL Number
MFCD06213531
PubChem SID
162076492
PubChem CID
24229505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.96358734  LogD (pH = 7.4) 0.098767444 
Log P 2.0060475  Molar Refractivity 57.2082 cm3
Polarizability 23.349802 Å3 Polar Surface Area 39.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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