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863548-47-4 molecular structure
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3-(aminomethyl)-N,N-dimethylbenzamide

ChemBase ID: 255893
Molecular Formular: C10H14N2O
Molecular Mass: 178.23096
Monoisotopic Mass: 178.11061308
SMILES and InChIs

SMILES:
C(=O)(c1cc(CN)ccc1)N(C)C
Canonical SMILES:
NCc1cccc(c1)C(=O)N(C)C
InChI:
InChI=1S/C10H14N2O/c1-12(2)10(13)9-5-3-4-8(6-9)7-11/h3-6H,7,11H2,1-2H3
InChIKey:
WONKHTATCMFVOA-UHFFFAOYSA-N

Cite this record

CBID:255893 http://www.chembase.cn/molecule-255893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(aminomethyl)-N,N-dimethylbenzamide
IUPAC Traditional name
3-(aminomethyl)-N,N-dimethylbenzamide
Synonyms
3-(aminomethyl)-N,N-dimethylbenzamide
CAS Number
863548-47-4
MDL Number
MFCD07186284
PubChem SID
164311803
PubChem CID
16773828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16773828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.5108922  LogD (pH = 7.4) -1.2061026 
Log P 0.3970067  Molar Refractivity 53.4032 cm3
Polarizability 20.205133 Å3 Polar Surface Area 46.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.441 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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