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61806-76-6 molecular structure
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benzyl(pentan-2-yl)amine hydrochloride

ChemBase ID: 55189
Molecular Formular: C12H20ClN
Molecular Mass: 213.7469
Monoisotopic Mass: 213.12842733
SMILES and InChIs

SMILES:
c1cccc(c1)CNC(CCC)C.Cl
Canonical SMILES:
CCCC(NCc1ccccc1)C.Cl
InChI:
InChI=1S/C12H19N.ClH/c1-3-7-11(2)13-10-12-8-5-4-6-9-12;/h4-6,8-9,11,13H,3,7,10H2,1-2H3;1H
InChIKey:
QKFHSDGHQDZZSO-UHFFFAOYSA-N

Cite this record

CBID:55189 http://www.chembase.cn/molecule-55189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl(pentan-2-yl)amine hydrochloride
IUPAC Traditional name
benzyl(pentan-2-yl)amine hydrochloride
Synonyms
N-Benzylpentan-2-amine hydrochloride
CAS Number
61806-76-6
MDL Number
MFCD13186313
PubChem SID
162059952
PubChem CID
54758988

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 54758988 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.052418582  LogD (pH = 7.4) 0.74513215 
Log P 3.2720687  Molar Refractivity 57.5984 cm3
Polarizability 22.984793 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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