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13712-78-2 molecular structure
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dimethyl[(7-methyl-1H-indol-3-yl)methyl]amine

ChemBase ID: 796819
Molecular Formular: C12H16N2
Molecular Mass: 188.26884
Monoisotopic Mass: 188.13134852
SMILES and InChIs

SMILES:
C(N(C)C)c1c[nH]c2c1cccc2C
Canonical SMILES:
CN(Cc1c[nH]c2c1cccc2C)C
InChI:
InChI=1S/C12H16N2/c1-9-5-4-6-11-10(8-14(2)3)7-13-12(9)11/h4-7,13H,8H2,1-3H3
InChIKey:
VOCVAFRQMGNEDM-UHFFFAOYSA-N

Cite this record

CBID:796819 http://www.chembase.cn/molecule-796819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl[(7-methyl-1H-indol-3-yl)methyl]amine
IUPAC Traditional name
dimethyl[(7-methyl-1H-indol-3-yl)methyl]amine
Synonyms
N,N-DiMethyl-1-(7-Methyl-1H-indol-3-yl)MethanaMine
CAS Number
13712-78-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4470 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4470 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.326626  H Acceptors
H Donor LogD (pH = 5.5) -0.8104916 
LogD (pH = 7.4) 0.5942886  Log P 2.526826 
Molar Refractivity 60.7284 cm3 Polarizability 24.46365 Å3
Polar Surface Area 19.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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