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CID 29774804

PubChem CID
29774804
Structure
CID 29774804_small.png
Molecular Formula
Status
Non-live
Molecular Weight
253.81 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29774804.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-2-methyl-N-[(3S,5R)-5-methylheptan-3-yl]aniline

2.1.2 InChI

InChI=1S/C15H24ClN/c1-5-11(3)9-14(6-2)17-15-10-13(16)8-7-12(15)4/h7-8,10-11,14,17H,5-6,9H2,1-4H3/t11-,14+/m1/s1

2.1.3 InChIKey

JRFGFNIRLFPRJC-RISCZKNCSA-N

2.1.4 SMILES

CC[C@@H](C)C[C@H](CC)NC1=C(C=CC(=C1)Cl)C

2.2 Molecular Formula

C15H24ClN

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
253.81 g/mol
Property Name
XLogP3-AA
Property Value
6.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
253.1597275 g/mol
Property Name
Monoisotopic Mass
Property Value
253.1597275 g/mol
Property Name
Topological Polar Surface Area
Property Value
12 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
207
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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