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473703-95-6 molecular structure
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4-methoxy-2-methyl-5-(propan-2-yl)aniline hydrochloride

ChemBase ID: 12949
Molecular Formular: C11H18ClNO
Molecular Mass: 215.71972
Monoisotopic Mass: 215.10769188
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)N)C)OC)C(C)C.Cl
Canonical SMILES:
COc1cc(C)c(cc1C(C)C)N.Cl
InChI:
InChI=1S/C11H17NO.ClH/c1-7(2)9-6-10(12)8(3)5-11(9)13-4;/h5-7H,12H2,1-4H3;1H
InChIKey:
FQMDGRJHBVBUTR-UHFFFAOYSA-N

Cite this record

CBID:12949 http://www.chembase.cn/molecule-12949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-2-methyl-5-(propan-2-yl)aniline hydrochloride
IUPAC Traditional name
5-isopropyl-4-methoxy-2-methylaniline hydrochloride
Synonyms
5-Isopropyl-4-methoxy-2-methyl-phenylamine hydrochloride
CAS Number
473703-95-6
MDL Number
MFCD02173763
PubChem SID
160976256
PubChem CID
2897066

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 2897066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5759654  LogD (pH = 7.4) 2.742477 
Log P 2.745079  Molar Refractivity 56.4536 cm3
Polarizability 21.205214 Å3 Polar Surface Area 35.25 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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