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CID 34884373

PubChem CID
34884373
Structure
CID 34884373_small.png
Molecular Formula
Status
Non-live
Molecular Weight
300.35 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 34884373.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[[4-(2-methylpropoxy)phenyl]methyl]-4-nitroaniline

2.1.2 InChI

InChI=1S/C17H20N2O3/c1-13(2)12-22-17-9-3-14(4-10-17)11-18-15-5-7-16(8-6-15)19(20)21/h3-10,13,18H,11-12H2,1-2H3

2.1.3 InChIKey

IWGRQLOZORNEBC-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)COC1=CC=C(C=C1)CNC2=CC=C(C=C2)[N+](=O)[O-]

2.2 Molecular Formula

C17H20N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.35 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
300.14739250 g/mol
Property Name
Monoisotopic Mass
Property Value
300.14739250 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.1 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
327
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS