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871217-37-7 molecular structure
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methyl({[2-(pyrrolidin-1-yl)phenyl]methyl})amine

ChemBase ID: 92217
Molecular Formular: C12H18N2
Molecular Mass: 190.28472
Monoisotopic Mass: 190.14699859
SMILES and InChIs

SMILES:
N1(c2c(cccc2)CNC)CCCC1
Canonical SMILES:
CNCc1ccccc1N1CCCC1
InChI:
InChI=1S/C12H18N2/c1-13-10-11-6-2-3-7-12(11)14-8-4-5-9-14/h2-3,6-7,13H,4-5,8-10H2,1H3
InChIKey:
YQQVLJYISRREIO-UHFFFAOYSA-N

Cite this record

CBID:92217 http://www.chembase.cn/molecule-92217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[2-(pyrrolidin-1-yl)phenyl]methyl})amine
IUPAC Traditional name
methyl({[2-(pyrrolidin-1-yl)phenyl]methyl})amine
Synonyms
N-methyl-2-pyrrolidin-1-ylbenzylamine
N-Methyl-2-pyrrolidin-1-ylbenzylamine 97%
N-methyl-N-(2-pyrrolidin-1-ylbenzyl)amine
CAS Number
871217-37-7
MDL Number
MFCD07348555
PubChem SID
162078915
PubChem CID
7064025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7064025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.11215  LogD (pH = 7.4) 0.061121736 
Log P 2.045436  Molar Refractivity 61.2756 cm3
Polarizability 23.347157 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)
Hydrophobicity(logP)
2.309 expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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