Np mrd loader

Showing NP-Card for 1-Heptylamine (NP0138221)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-05-31 17:16:15 UTC
Updated at2022-05-31 17:16:16 UTC
NP-MRD IDNP0138221
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Heptylamine
DescriptionHeptylamine belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Heptylamine is a very strong basic compound (based on its pKa). Tuaminoheptane is on the 2011 list of prohibited substances published by the World Anti-Doping Agency. Tuaminoheptane is also a skin irritant and can cause contact dermatitis via inhibition of volume-regulated anion channels, which limits its usefulness as a decongestant. It has also been used as a stimulant. Tuaminoheptane has been found to act as a reuptake inhibitor and releasing agent of norepinephrine, which may underlie its decongestant and stimulant effects. The chemical structure of the drug differs from that of other norepinephrine releasing agents, such as the phenethylamines, which, in contrast to tuaminoheptane, have an aromatic ring in their structure. It is an alkylamine.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138221 (1-Heptylamine)


  Mrv1533004191514242D          

  8  7  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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   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  1  0  0  0  0
M  END
Download

3D MOL for NP0138221 (1-Heptylamine)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.9367    0.6124    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -0.3015   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.4393   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -0.9171    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -0.0956    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.3580    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.1986    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    0.4105   -0.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498    1.4497    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    0.0016    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    1.0801   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    0.2770   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -0.7907   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -2.0136    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.1053   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.2622    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -1.7525    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    0.7492   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -0.7567   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    0.9093    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.5511    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    2.1185   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    1.4511    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    0.8643   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -0.4946   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
M  END
Download

3D SDF for NP0138221 (1-Heptylamine)


  Mrv1533004191514242D          

  8  7  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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   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  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3

> <INCHI_KEY>
WJYIASZWHGOTOU-UHFFFAOYSA-N

> <FORMULA>
C7H17N

> <MOLECULAR_WEIGHT>
115.22

> <EXACT_MASS>
115.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
15.794297526879824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-1-amine

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.0321461443333337

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205497374689505

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
37.5954

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0138221 (1-Heptylamine)

Download
PDB for NP0138221 (1-Heptylamine)
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  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

Download
3D PDB for NP0138221 (1-Heptylamine)
Download
SMILES for NP0138221 (1-Heptylamine)
CCCCCCCN
Download
INCHI for NP0138221 (1-Heptylamine)
InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC7H17N
Average Mass115.2200 Da
Monoisotopic Mass115.13610 Da
IUPAC Nameheptan-1-amine
Traditional Nameheptylamine
CAS Registry Number111-68-2
SMILES
CCCCCCCN
InChI Identifier
InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3
InChI KeyWJYIASZWHGOTOU-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentMonoalkylamines  
Alternative Parents
Substituents
  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary aliphatic amine
    • 

  • 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
logP2.57ALOGPS
logP2.03ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.6 m³·mol⁻¹ChemAxon
Polarizability15.79 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 LinkTuaminoheptane  
METLIN IDNot Available
PubChem Compound8127  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available