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864264-02-8 molecular structure
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(1-methyl-1H-indol-4-yl)methanamine

ChemBase ID: 92210
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
n1(c2c(c(ccc2)CN)cc1)C
Canonical SMILES:
NCc1cccc2c1ccn2C
InChI:
InChI=1S/C10H12N2/c1-12-6-5-9-8(7-11)3-2-4-10(9)12/h2-6H,7,11H2,1H3
InChIKey:
WWWDKISXGAVFEQ-UHFFFAOYSA-N

Cite this record

CBID:92210 http://www.chembase.cn/molecule-92210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methyl-1H-indol-4-yl)methanamine
IUPAC Traditional name
(1-methylindol-4-yl)methanamine
Synonyms
1-(1-Methyl-1H-indol-4-yl)methylamine
4-(Aminomethyl)-1-methyl-1H-indole 97%
CAS Number
864264-02-8
MDL Number
MFCD08690264
PubChem SID
162078908
PubChem CID
18525784

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8682 external link Add to cart Please log in.
Data Source Data ID
PubChem 18525784 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5789326  LogD (pH = 7.4) -0.75536335 
Log P 1.4214523  Molar Refractivity 50.5146 cm3
Polarizability 20.767008 Å3 Polar Surface Area 30.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
43.5-46.5°C expand Show data source
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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