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CID 21183113

PubChem CID
21183113
Structure
CID 21183113_small.png
Molecular Formula
Status
Non-live
Molecular Weight
426.3 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21183113.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-N-ethyl-4-N-(2-methoxyethyl)-2-methylbenzene-1,4-diamine;iodomethylbenzene

2.1.2 InChI

InChI=1S/C12H20N2O.C7H7I/c1-4-14(7-8-15-3)11-5-6-12(13)10(2)9-11;8-6-7-4-2-1-3-5-7/h5-6,9H,4,7-8,13H2,1-3H3;1-5H,6H2

2.1.3 InChIKey

MRLHGURWIBBMKD-UHFFFAOYSA-N

2.1.4 SMILES

CCN(CCOC)C1=CC(=C(C=C1)N)C.C1=CC=C(C=C1)CI

2.2 Molecular Formula

C19H27IN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
426.3 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
426.11681 g/mol
Property Name
Monoisotopic Mass
Property Value
426.11681 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.5 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
230
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS