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823188-79-0 molecular structure
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methyl({[4-(pyrrolidin-1-yl)phenyl]methyl})amine

ChemBase ID: 34354
Molecular Formular: C12H18N2
Molecular Mass: 190.28472
Monoisotopic Mass: 190.14699859
SMILES and InChIs

SMILES:
c1cc(ccc1N1CCCC1)CNC
Canonical SMILES:
CNCc1ccc(cc1)N1CCCC1
InChI:
InChI=1S/C12H18N2/c1-13-10-11-4-6-12(7-5-11)14-8-2-3-9-14/h4-7,13H,2-3,8-10H2,1H3
InChIKey:
DJSIBXGPJNBMBD-UHFFFAOYSA-N

Cite this record

CBID:34354 http://www.chembase.cn/molecule-34354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[4-(pyrrolidin-1-yl)phenyl]methyl})amine
IUPAC Traditional name
methyl({[4-(pyrrolidin-1-yl)phenyl]methyl})amine
Synonyms
N-Methyl-N-(4-pyrrolidin-1-ylbenzyl)amine
N-Methyl-N-(4-pyrrolidin-1-ylbenzyl)amine, tech
CAS Number
823188-79-0
MDL Number
MFCD07686040
PubChem SID
160997661
PubChem CID
7064073

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2111704  LogD (pH = 7.4) -0.3061197 
Log P 2.045436  Molar Refractivity 61.2756 cm3
Polarizability 23.346867 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
283 - 290°C expand Show data source
Hydrophobicity(logP)
2.309 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
90% expand Show data source
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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