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MFCD12781677 molecular structure
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[1-(methylamino)-2,3-dihydro-1H-inden-1-yl]methanol

ChemBase ID: 270025
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
C1(c2c(CC1)cccc2)(NC)CO
Canonical SMILES:
CNC1(CO)CCc2c1cccc2
InChI:
InChI=1S/C11H15NO/c1-12-11(8-13)7-6-9-4-2-3-5-10(9)11/h2-5,12-13H,6-8H2,1H3
InChIKey:
HWKYAXTUFUAOBN-UHFFFAOYSA-N

Cite this record

CBID:270025 http://www.chembase.cn/molecule-270025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(methylamino)-2,3-dihydro-1H-inden-1-yl]methanol
IUPAC Traditional name
[1-(methylamino)-2,3-dihydroinden-1-yl]methanol
Synonyms
[1-(methylamino)-2,3-dihydro-1H-inden-1-yl]methanol
MDL Number
MFCD12781677
PubChem SID
164325935
PubChem CID
50989042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68685 external link Add to cart Please log in.
Data Source Data ID
PubChem 50989042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.68976  H Acceptors
H Donor LogD (pH = 5.5) -1.8309784 
LogD (pH = 7.4) -0.59644604  Log P 1.3094856 
Molar Refractivity 53.0687 cm3 Polarizability 20.881596 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.322 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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