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Showing NP-Card for tetramethyldiaminobutane (NP0318563)

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Record Information
Version2.0
Created at2022-09-11 19:08:04 UTC
Updated at2022-09-11 19:08:04 UTC
NP-MRD IDNP0318563
Secondary Accession NumbersNone
Natural Product Identification
Common Nametetramethyldiaminobutane
Description111-51-3, Also known as 1,4TMP, 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. tetramethyldiaminobutane is found in Duboisia myoporoides, Hyoscyamus reticulatus and Solanum wendlandii. 111-51-3 Is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0318563 (tetramethyldiaminobutane)


  Mrv1533004231519232D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for NP0318563 (tetramethyldiaminobutane)

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    3.2900   -1.0997   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -0.1097    0.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    0.8277    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    0.6228   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -0.2229   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    0.6556   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.0695   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.4629    0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.6973    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545   -1.3152   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -0.9476   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178   -1.0187   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -2.1057    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999    0.2009    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    1.4771    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    1.5076    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    1.4293    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    1.1022   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -1.1005   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -0.5222    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    1.6202   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.9239   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.0343   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    0.4616   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    0.5410    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    0.8444    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319    1.6250    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -1.6563    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -0.6996   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -2.1719   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END
Download

3D SDF for NP0318563 (tetramethyldiaminobutane)


  Mrv1533004231519232D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N2/c1-9(2)7-5-6-8-10(3)4/h5-8H2,1-4H3

> <INCHI_KEY>
VEAZEPMQWHPHAG-UHFFFAOYSA-N

> <FORMULA>
C8H20N2

> <MOLECULAR_WEIGHT>
144.262

> <EXACT_MASS>
144.162648652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.044489213518965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(dimethylamino)butyl]dimethylamine

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.7861363980000005

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.089405449828217

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
47.5172

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(dimethylamino)butyl]dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0318563 (tetramethyldiaminobutane)

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PDB for NP0318563 (tetramethyldiaminobutane)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.286   3.437   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.955   2.667   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0318563 (tetramethyldiaminobutane)
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SMILES for NP0318563 (tetramethyldiaminobutane)
CN(C)CCCCN(C)C
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INCHI for NP0318563 (tetramethyldiaminobutane)
InChI=1S/C8H20N2/c1-9(2)7-5-6-8-10(3)4/h5-8H2,1-4H3
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Synonyms
ValueSource
TetramethyldiaminobutaneMeSH
N,N'-tetramethyl-1,4-butanediamineMeSH
1,4TMPMeSH
TetramethylputrescineMeSH
N,N,N',n'-tetramethyl-1,4-butanediamineMeSH
Chemical FormulaC8H20N2
Average Mass144.2620 Da
Monoisotopic Mass144.16265 Da
IUPAC Name[4-(dimethylamino)butyl]dimethylamine
Traditional Name[4-(dimethylamino)butyl]dimethylamine
CAS Registry NumberNot Available
SMILES
CN(C)CCCCN(C)C
InChI Identifier
InChI=1S/C8H20N2/c1-9(2)7-5-6-8-10(3)4/h5-8H2,1-4H3
InChI KeyVEAZEPMQWHPHAG-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
Duboisia myoporoidesLOTUS Database
Hyoscyamus reticulatusLOTUS Database
Solanum wendlandiiLOTUS 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
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP1.19ALOGPS
logP0.79ChemAxon
logS0.1ALOGPS
pKa (Strongest Basic)10.09ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.52 m³·mol⁻¹ChemAxon
Polarizability19.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound66074  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]