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CID 40649738

PubChem CID
40649738
Structure
CID 40649738_small.png
Molecular Formula
Status
Non-live
Molecular Weight
251.39 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40649738.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(diethylamino)phenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium

2.1.2 InChI

InChI=1S/C15H26N2O/c1-4-14(12-18)16-11-13-7-9-15(10-8-13)17(5-2)6-3/h7-10,14,16,18H,4-6,11-12H2,1-3H3/p+1/t14-/m0/s1

2.1.3 InChIKey

UONQRMPXTKIMIG-AWEZNQCLSA-O

2.1.4 SMILES

CC[C@@H](CO)[NH2+]CC1=CC=C(C=C1)N(CC)CC

2.2 Molecular Formula

C15H27N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
251.39 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
251.212338489 g/mol
Property Name
Monoisotopic Mass
Property Value
251.212338489 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
199
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