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Showing NP-Card for 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine (NP0337400)

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Record Information
Version2.0
Created at2024-09-11 10:41:10 UTC
Updated at2024-09-11 10:41:11 UTC
NP-MRD IDNP0337400
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-[(5-Methyl-2-furanyl)methyl]pyrrolidine
Description1-[(5-Methyl-2-furanyl)methyl]pyrrolidine, also known as 1-(5-methylfurfuryl)pyrrolidine or 5-methyl-2-(N-pyrrolidinomethyl)furan, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine is a very strong basic compound (based on its pKa). Outside of the human body, 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine has been detected, but not quantified in, mollusks. This could make 1-[(5-methyl-2-furanyl)methyl]pyrrolidine a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337400 (1-[(5-Methyl-2-furanyl)methyl]pyrrolidine)


  Mrv0541 05061311352D          

 12 13  0  0  0  0            999 V2000
    5.6986    3.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for NP0337400 (1-[(5-Methyl-2-furanyl)methyl]pyrrolidine)

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3D SDF for NP0337400 (1-[(5-Methyl-2-furanyl)methyl]pyrrolidine)

  Mrv0541 05061311352D          

 12 13  0  0  0  0            999 V2000
    5.6986    3.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(CN2CCCC2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-9-4-5-10(12-9)8-11-6-2-3-7-11/h4-5H,2-3,6-8H2,1H3

> <INCHI_KEY>
IETSEKPJTAMXGM-UHFFFAOYSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.359963741133384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(5-methylfuran-2-yl)methyl]pyrrolidine

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.5802480166666666

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.890919726604812

> <JCHEM_POLAR_SURFACE_AREA>
16.380000000000003

> <JCHEM_REFRACTIVITY>
49.6823

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(5-methylfuran-2-yl)methyl]pyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337400 (1-[(5-Methyl-2-furanyl)methyl]pyrrolidine)
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PDB for NP0337400 (1-[(5-Methyl-2-furanyl)methyl]pyrrolidine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.637   7.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.565   2.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.105   2.178   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.336   8.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.829   8.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.089   3.643   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.581   3.643   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.088   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.106   7.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   6.858   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.335   4.548   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       8.075   6.232   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   11                                                       
CONECT    8   10   11                                                       
CONECT    9    1    4   12                                                  
CONECT   10    5    8   12                                                  
CONECT   11    6    7    8                                                  
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0337400 (1-[(5-Methyl-2-furanyl)methyl]pyrrolidine)
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SMILES for NP0337400 (1-[(5-Methyl-2-furanyl)methyl]pyrrolidine)
CC1=CC=C(CN2CCCC2)O1
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INCHI for NP0337400 (1-[(5-Methyl-2-furanyl)methyl]pyrrolidine)
InChI=1S/C10H15NO/c1-9-4-5-10(12-9)8-11-6-2-3-7-11/h4-5H,2-3,6-8H2,1H3
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Synonyms
ValueSource
1-(5-Methylfurfuryl)pyrrolidineHMDB
5-Methyl-2-(N-pyrrolidinomethyl)furanHMDB
Chemical FormulaC10H15NO
Average Mass165.2322 Da
Monoisotopic Mass165.11536 Da
IUPAC Name1-[(5-methylfuran-2-yl)methyl]pyrrolidine
Traditional Name1-[(5-methylfuran-2-yl)methyl]pyrrolidine
CAS Registry NumberNot Available
SMILES
CC1=CC=C(CN2CCCC2)O1
InChI Identifier
InChI=1S/C10H15NO/c1-9-4-5-10(12-9)8-11-6-2-3-7-11/h4-5H,2-3,6-8H2,1H3
InChI KeyIETSEKPJTAMXGM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentAralkylamines  
Alternative Parents
Substituents
  • Aralkylamine
    • 

  • N-alkylpyrrolidine
    • 

  • Heteroaromatic compound
    • 

  • Pyrrolidine
    • 

  • Furan
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP1.98ALOGPS
logP1.58ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)8.89ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area16.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.68 m³·mol⁻¹ChemAxon
Polarizability19.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040049  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019736  
KNApSAcK IDNot Available
Chemspider ID461073  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529066  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available