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CID 28299570

PubChem CID
28299570
Structure
CID 28299570_small.png
Molecular Formula
Status
Non-live
Molecular Weight
254.37 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28299570.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(1S)-1-(N-ethylanilino)propyl]aniline

2.1.2 InChI

InChI=1S/C17H22N2/c1-3-17(14-9-8-10-15(18)13-14)19(4-2)16-11-6-5-7-12-16/h5-13,17H,3-4,18H2,1-2H3/t17-/m0/s1

2.1.3 InChIKey

ZJRAYGYFQMEVRJ-KRWDZBQOSA-N

2.1.4 SMILES

CC[C@@H](C1=CC(=CC=C1)N)N(CC)C2=CC=CC=C2

2.2 Molecular Formula

C17H22N2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
254.37 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
254.178298710 g/mol
Property Name
Monoisotopic Mass
Property Value
254.178298710 g/mol
Property Name
Topological Polar Surface Area
Property Value
29.3 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
248
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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