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CID 70306238

PubChem CID
70306238
Structure
CID 70306238_small.png
Molecular Formula
Status
Non-live
Molecular Weight
381.3 g/mol
Dates
  • Create:
    2012-12-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 70306238.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-aminophenol;4-phenylmethoxyaniline;dihydrochloride

2.1.2 InChI

InChI=1S/C13H13NO.C6H7NO.2ClH/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;7-5-1-3-6(8)4-2-5;;/h1-9H,10,14H2;1-4,8H,7H2;2*1H

2.1.3 InChIKey

ZOZDIFXEGVOCTJ-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)N.C1=CC(=CC=C1N)O.Cl.Cl

2.2 Molecular Formula

C19H22Cl2N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
381.3 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
380.1058333 g/mol
Property Name
Monoisotopic Mass
Property Value
380.1058333 g/mol
Property Name
Topological Polar Surface Area
Property Value
81.5 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
236
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS