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Showing NP-Card for 4-chloro-1-(chloromethyl)-5-methylideneazocane (NP0291122)

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Record Information
Version1.0
Created at2022-09-09 22:05:50 UTC
Updated at2022-09-09 22:05:50 UTC
NP-MRD IDNP0291122
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-chloro-1-(chloromethyl)-5-methylideneazocane
Description4-Chloro-1-(chloromethyl)-5-methylideneazocane belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. 4-chloro-1-(chloromethyl)-5-methylideneazocane is found in Lotononis oxyptera. 4-Chloro-1-(chloromethyl)-5-methylideneazocane is a strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0291122 (4-chloro-1-(chloromethyl)-5-methylideneazocane)


  Mrv1533004191514302D          

 12 12  0  0  0  0            999 V2000
    0.2814    2.7279    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -0.9331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
Download

3D MOL for NP0291122 (4-chloro-1-(chloromethyl)-5-methylideneazocane)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.0018    0.0511   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    0.1366    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    1.6223    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    2.0263   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    0.7770   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    0.1292   -0.5080 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    0.3055    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -0.6119    0.1194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.2935   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -1.5963    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.2494   -0.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6324   -2.0758   -1.5611 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    0.8926   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -0.9203   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    1.8812    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    2.1914   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    2.6416    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    2.6596   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.3493    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    0.3730   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    1.3655    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -0.1033    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -1.8895   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -1.5977   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -1.5187    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -2.7471    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -1.7988    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 11  1  0
 11 12  1  0
 11 10  1  0
 10  9  1  0
  9  6  1  0
  7 21  1  0
  7 22  1  0
  5 19  1  0
  5 20  1  0
  4 17  1  0
  4 18  1  0
  3 15  1  0
  3 16  1  0
  1 13  1  0
  1 14  1  0
 11 27  1  1
 10 25  1  0
 10 26  1  0
  9 23  1  0
  9 24  1  0
M  END
Download

3D SDF for NP0291122 (4-chloro-1-(chloromethyl)-5-methylideneazocane)


  Mrv1533004191514302D          

 12 12  0  0  0  0            999 V2000
    0.2814    2.7279    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -0.9331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ClCN1CCCC(=C)C(Cl)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15Cl2N/c1-8-3-2-5-12(7-10)6-4-9(8)11/h9H,1-7H2

> <INCHI_KEY>
SCFCGQKVNYYQAJ-UHFFFAOYSA-N

> <FORMULA>
C9H15Cl2N

> <MOLECULAR_WEIGHT>
208.13

> <EXACT_MASS>
207.0581549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.599016452862116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-1-(chloromethyl)-5-methylideneazocane

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.533789956333333

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.697346978612802

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
54.8205

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-1-(chloromethyl)-5-methylideneazocane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0291122 (4-chloro-1-(chloromethyl)-5-methylideneazocane)

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PDB for NP0291122 (4-chloro-1-(chloromethyl)-5-methylideneazocane)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1 Cl   UNK     0       0.525   5.092   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.859   4.322   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.859   2.782   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.282   2.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.871   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.282  -0.653   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.859  -1.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.859  -2.782   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.436  -0.653   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -0.653  -1.742   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      -0.153   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.436   2.193   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    3                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0291122 (4-chloro-1-(chloromethyl)-5-methylideneazocane)
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SMILES for NP0291122 (4-chloro-1-(chloromethyl)-5-methylideneazocane)
ClCN1CCCC(=C)C(Cl)CC1
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INCHI for NP0291122 (4-chloro-1-(chloromethyl)-5-methylideneazocane)
InChI=1S/C9H15Cl2N/c1-8-3-2-5-12(7-10)6-4-9(8)11/h9H,1-7H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H15Cl2N
Average Mass208.1300 Da
Monoisotopic Mass207.05815 Da
IUPAC Name4-chloro-1-(chloromethyl)-5-methylideneazocane
Traditional Name4-chloro-1-(chloromethyl)-5-methylideneazocane
CAS Registry NumberNot Available
SMILES
ClCN1CCCC(=C)C(Cl)CC1
InChI Identifier
InChI=1S/C9H15Cl2N/c1-8-3-2-5-12(7-10)6-4-9(8)11/h9H,1-7H2
InChI KeySCFCGQKVNYYQAJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lotononis oxypteraLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentTrialkylamines  
Alternative Parents
Substituents
  • Tertiary aliphatic amine
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.68ALOGPS
logP2.53ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.82 m³·mol⁻¹ChemAxon
Polarizability21.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15736844  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]