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356092-74-5 molecular structure
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N-[(2,4-dimethoxyphenyl)methyl]cyclopentanamine

ChemBase ID: 13413
Molecular Formular: C14H21NO2
Molecular Mass: 235.32204
Monoisotopic Mass: 235.15722892
SMILES and InChIs

SMILES:
c1c(cc(c(c1)CNC1CCCC1)OC)OC
Canonical SMILES:
COc1cc(OC)ccc1CNC1CCCC1
InChI:
InChI=1S/C14H21NO2/c1-16-13-8-7-11(14(9-13)17-2)10-15-12-5-3-4-6-12/h7-9,12,15H,3-6,10H2,1-2H3
InChIKey:
LSYCGNNWVCZOGE-UHFFFAOYSA-N

Cite this record

CBID:13413 http://www.chembase.cn/molecule-13413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2,4-dimethoxyphenyl)methyl]cyclopentanamine
IUPAC Traditional name
N-[(2,4-dimethoxyphenyl)methyl]cyclopentanamine
Synonyms
Cyclopentyl-(2,4-dimethoxy-benzyl)-amine
N-(2,4-dimethoxybenzyl)cyclopentanamine
CAS Number
356092-74-5
MDL Number
MFCD01469331
PubChem SID
160976720
PubChem CID
775212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 775212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5743671  LogD (pH = 7.4) 0.6426031 
Log P 2.570954  Molar Refractivity 68.6456 cm3
Polarizability 27.209942 Å3 Polar Surface Area 30.49 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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