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6318-72-5 molecular structure
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3-(1H-indol-2-yl)aniline

ChemBase ID: 73577
Molecular Formular: C14H12N2
Molecular Mass: 208.25848
Monoisotopic Mass: 208.10004839
SMILES and InChIs

SMILES:
[nH]1c(cc2ccccc12)c1cccc(c1)N
Canonical SMILES:
Nc1cccc(c1)c1cc2c([nH]1)cccc2
InChI:
InChI=1S/C14H12N2/c15-12-6-3-5-10(8-12)14-9-11-4-1-2-7-13(11)16-14/h1-9,16H,15H2
InChIKey:
KMPALQUHKFNPAB-UHFFFAOYSA-N

Cite this record

CBID:73577 http://www.chembase.cn/molecule-73577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-indol-2-yl)aniline
IUPAC Traditional name
3-(1H-indol-2-yl)aniline
Synonyms
2-(3-Aminophenyl)-1H-indole
3-(1H-Indol-2-yl)aniline
CAS Number
6318-72-5
MDL Number
MFCD00454976
PubChem SID
162038496
PubChem CID
233290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 233290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.078877  H Acceptors
H Donor LogD (pH = 5.5) 2.7903717 
LogD (pH = 7.4) 2.8100514  Log P 2.8103085 
Molar Refractivity 66.8586 cm3 Polarizability 27.86102 Å3
Polar Surface Area 41.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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