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7000-87-5 molecular structure
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3-methoxy-N,N-bis(propan-2-yl)aniline

ChemBase ID: 291031
Molecular Formular: C13H21NO
Molecular Mass: 207.31194
Monoisotopic Mass: 207.1623143
SMILES and InChIs

SMILES:
COc1cc(N(C(C)C)C(C)C)ccc1
Canonical SMILES:
COc1cccc(c1)N(C(C)C)C(C)C
InChI:
InChI=1S/C13H21NO/c1-10(2)14(11(3)4)12-7-6-8-13(9-12)15-5/h6-11H,1-5H3
InChIKey:
INFATYDKHXGDIB-UHFFFAOYSA-N

Cite this record

CBID:291031 http://www.chembase.cn/molecule-291031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-N,N-bis(propan-2-yl)aniline
IUPAC Traditional name
N,N-diisopropyl-3-methoxyaniline
Synonyms
N,N-Diisopropyl-3-methoxyaniline
CAS Number
7000-87-5
PubChem SID
180676562
PubChem CID
14897131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230588 Please log in.
Data Source Data ID
PubChem 14897131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.400132  LogD (pH = 7.4) 3.4694252 
Log P 3.4703844  Molar Refractivity 65.2846 cm3
Polarizability 25.055105 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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