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912771-31-4 molecular structure
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(1,3-dimethylpyrrolidin-3-yl)methanamine

ChemBase ID: 144337
Molecular Formular: C7H16N2
Molecular Mass: 128.21534
Monoisotopic Mass: 128.13134852
SMILES and InChIs

SMILES:
CC1(CCN(C1)C)CN
Canonical SMILES:
NCC1(C)CCN(C1)C
InChI:
InChI=1S/C7H16N2/c1-7(5-8)3-4-9(2)6-7/h3-6,8H2,1-2H3
InChIKey:
HBEGEQPEVWXGGD-UHFFFAOYSA-N

Cite this record

CBID:144337 http://www.chembase.cn/molecule-144337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,3-dimethylpyrrolidin-3-yl)methanamine
IUPAC Traditional name
(1,3-dimethylpyrrolidin-3-yl)methanamine
Synonyms
1-(1,3-Dimethylpyrrolidin-3-yl)methanamine
1-(1,3-dimethylpyrrolidin-3-yl)methanamine
CAS Number
912771-31-4
MDL Number
MFCD09055201
PubChem SID
162238552
PubChem CID
18712661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18712661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -6.014119  LogD (pH = 7.4) -3.734593 
Log P -0.048712343  Molar Refractivity 39.831 cm3
Polarizability 15.965017 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Empirical Formula (Hill Notation)
C7H16N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR01081 external link
Analysis Note
may contain up to 0.5 eq water
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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