An official website of the United States government

CID 44297848

PubChem CID
44297848
Structure
CID 44297848_small.png
Molecular Formula
Status
Non-live
Molecular Weight
234.74 g/mol
Dates
  • Create:
    2009-11-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44297848.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1-(aminomethyl)-3,3-dimethylcyclohexyl]acetic acid;chloride

2.1.2 InChI

InChI=1S/C11H21NO2.ClH/c1-10(2)4-3-5-11(7-10,8-12)6-9(13)14;/h3-8,12H2,1-2H3,(H,13,14);1H/p-1

2.1.3 InChIKey

WRJMVUCUIPZLCD-UHFFFAOYSA-M

2.1.4 SMILES

CC1(CCCC(C1)(CC(=O)O)CN)C.[Cl-]

2.2 Molecular Formula

C11H21ClNO2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
234.74 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
234.1260816 g/mol
Property Name
Monoisotopic Mass
Property Value
234.1260816 g/mol
Property Name
Topological Polar Surface Area
Property Value
63.3A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
225
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
1
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