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3-(methylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carbonitrile
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ChemBase ID:
165105
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Molecular Formular:
C14H15N3
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Molecular Mass:
225.289
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Monoisotopic Mass:
225.1265975
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SMILES and InChIs
SMILES:
c1(ccc2c(c1)c1c([nH]2)CCC(C1)NC)C#N
Canonical SMILES:
CNC1Cc2c(CC1)[nH]c1c2cc(cc1)C#N
InChI:
InChI=1S/C14H15N3/c1-16-10-3-5-14-12(7-10)11-6-9(8-15)2-4-13(11)17-14/h2,4,6,10,16-17H,3,5,7H2,1H3
InChIKey:
WPDCBQPOJXEMKM-UHFFFAOYSA-N
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Cite this record
CBID:165105 http://www.chembase.cn/molecule-165105.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(methylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carbonitrile
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IUPAC Traditional name
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6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile
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Synonyms
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2,3,4,9-Tetrahydro-3-(methylamino)-1H-carbazole-6-carbonitrile
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rac-6-Cyano-3-N-methylamino-1,2,3,4-tetrahydrocarbazole
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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16.7748
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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-1.1497906
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LogD (pH = 7.4)
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-0.7395843
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Log P
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2.083432
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Molar Refractivity
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68.4814 cm3
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Polarizability
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27.263042 Å3
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Polar Surface Area
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51.61 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
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Methanol
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Show
data source
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Apperance
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Off-White Solid
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Show
data source
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent