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Showing NP-Card for 3-methyl-2-butanamine (NP0263193)

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Record Information
Version2.0
Created at2022-09-08 06:17:45 UTC
Updated at2022-09-08 06:17:45 UTC
NP-MRD IDNP0263193
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methyl-2-butanamine
Description1,2-Dimethylpropylamine belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 3-methyl-2-butanamine is found in Vitis vinifera. Based on a literature review very few articles have been published on 1,2-Dimethylpropylamine.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0263193 (3-methyl-2-butanamine)


  Mrv1652309082208172D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0263193 (3-methyl-2-butanamine)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.1083   -0.7074   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -0.2264    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.9659    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.1453    0.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6107   -1.0864   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    1.2865   -0.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.7561   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.0125   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -1.7365   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -1.0277    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    0.6320    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    1.1863    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    1.8301    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.3847    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -1.8603    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -0.8871   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -1.4631   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    1.1712   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1615    0.1437 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
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  1
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
M  END
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3D SDF for NP0263193 (3-methyl-2-butanamine)


  Mrv1652309082208172D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3

> <INCHI_KEY>
JOZZAIIGWFLONA-UHFFFAOYSA-N

> <FORMULA>
C5H13N

> <MOLECULAR_WEIGHT>
87.166

> <EXACT_MASS>
87.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
11.3473057623305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutan-2-amine

> <JCHEM_LOGP>
1.0354193353333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.471333801850326

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
28.081800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-butanamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0263193 (3-methyl-2-butanamine)

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PDB for NP0263193 (3-methyl-2-butanamine)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0263193 (3-methyl-2-butanamine)
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SMILES for NP0263193 (3-methyl-2-butanamine)
CC(C)C(C)N
Download
INCHI for NP0263193 (3-methyl-2-butanamine)
InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H13N
Average Mass87.1660 Da
Monoisotopic Mass87.10480 Da
IUPAC Name3-methylbutan-2-amine
Traditional Name3-methyl-2-butanamine
CAS Registry NumberNot Available
SMILES
CC(C)C(C)N
InChI Identifier
InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3
InChI KeyJOZZAIIGWFLONA-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
Vitis viniferaLOTUS Database
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
logP1.04ChemAxon
pKa (Strongest Basic)10.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.08 m³·mol⁻¹ChemAxon
Polarizability11.35 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 ID11238  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11731  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]