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1227608-02-7 molecular structure
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[2-(4-chloro-2,5-dimethoxyphenyl)ethyl][(2-methoxyphenyl)methyl]amine

ChemBase ID: 125309
Molecular Formular: C18H22ClNO3
Molecular Mass: 335.82518
Monoisotopic Mass: 335.12882125
SMILES and InChIs

SMILES:
COc1ccccc1CNCCc1cc(OC)c(cc1OC)Cl
Canonical SMILES:
COc1cc(Cl)c(cc1CCNCc1ccccc1OC)OC
InChI:
InChI=1S/C18H22ClNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKey:
FJFPOGCVVLUYAQ-UHFFFAOYSA-N

Cite this record

CBID:125309 http://www.chembase.cn/molecule-125309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(4-chloro-2,5-dimethoxyphenyl)ethyl][(2-methoxyphenyl)methyl]amine
IUPAC Traditional name
2C-C-nbome
Synonyms
2C-C-NBOMe
CAS Number
1227608-02-7
PubChem SID
162219659
PubChem CID
46856354
Chemspider ID
24583389
Wikipedia Title
2C-C-NBOMe

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.59866774  LogD (pH = 7.4) 2.0013146 
Log P 3.6757598  Molar Refractivity 92.868 cm3
Polarizability 36.329155 Å3 Polar Surface Area 39.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
Class C (NZ) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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