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368869-95-8 molecular structure
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[3-(1H-pyrrol-1-yl)phenyl]methanamine

ChemBase ID: 80725
Molecular Formular: C11H12N2
Molecular Mass: 172.22638
Monoisotopic Mass: 172.10004839
SMILES and InChIs

SMILES:
NCc1cc(ccc1)n1cccc1
Canonical SMILES:
NCc1cccc(c1)n1cccc1
InChI:
InChI=1S/C11H12N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H,9,12H2
InChIKey:
XLBYUDUEHVKUKQ-UHFFFAOYSA-N

Cite this record

CBID:80725 http://www.chembase.cn/molecule-80725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(1H-pyrrol-1-yl)phenyl]methanamine
IUPAC Traditional name
[3-(pyrrol-1-yl)phenyl]methanamine
Synonyms
[3-(1H-Pyrrol-1-yl)phenyl]methylamine
1-[3-(Aminomethyl)phenyl]-1H-pyrrole
3-(1H-Pyrrol-1-yl)benzylamine
CAS Number
368869-95-8
MDL Number
MFCD03086143
PubChem SID
162067845
PubChem CID
2776533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6733217  LogD (pH = 7.4) -0.46892896 
Log P 1.679  Molar Refractivity 64.2838 cm3
Polarizability 21.761951 Å3 Polar Surface Area 30.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
138°C/1.5mm expand Show data source
Storage Warning
Corrosive/Store under Argon 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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