Np mrd loader

Showing NP-Card for N-Methylbenzylamine (NP0047931)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:48:17 UTC
Updated at2022-03-17 20:48:17 UTC
NP-MRD IDNP0047931
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Methylbenzylamine
Description N-Methylbenzylamine is found in Ephedra sinica .
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047931 (N-Methylbenzylamine)


  Mrv0541 02241216462D          

  9  9  0  0  0  0            999 V2000
    0.4121    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2059    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
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0047931 (N-Methylbenzylamine)

Download
3D SDF for NP0047931 (N-Methylbenzylamine)

  Mrv0541 02241216462D          

  9  9  0  0  0  0            999 V2000
    0.4121    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2059    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
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

> <INCHI_KEY>
RIWRFSMVIUAEBX-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.425183913810551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl(methyl)amine

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.5315946456666667

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.696983553887062

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
39.306

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylbenzylamine

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0047931 (N-Methylbenzylamine)
Download
PDB for NP0047931 (N-Methylbenzylamine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.769   2.694   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.001   1.924   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.615  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.615  -1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001  -1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.615   0.384   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

Download
3D PDB for NP0047931 (N-Methylbenzylamine)
Download
SMILES for NP0047931 (N-Methylbenzylamine)
CNCC1=CC=CC=C1
Download
INCHI for NP0047931 (N-Methylbenzylamine)
InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
Download
View in JSmol
Synonyms
ValueSource
N-Methylbenzylamine hydrideMeSH
N-Benzyl-N-methylamineMeSH
N-Methylbenzylamine tosylateMeSH
N-Methylbenzylamine acetateMeSH
N-Benzyl methyl ammoniumMeSH
N-Methylbenzylamine hydrochlorideMeSH
Chemical FormulaC8H11N
Average Mass121.1796 Da
Monoisotopic Mass121.08915 Da
IUPAC Namebenzyl(methyl)amine
Traditional NameN-methylbenzylamine
CAS Registry Number103-67-3
SMILES
CNCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChI KeyRIWRFSMVIUAEBX-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Ephedra sinicaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylmethylamines  
Direct ParentPhenylmethylamines  
Alternative Parents
Substituents
  • Phenylmethylamine
    • 

  • Benzylamine
    • 

  • Aralkylamine
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.28ALOGPS
logP1.53ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)9.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.31 m³·mol⁻¹ChemAxon
Polarizability14.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012647  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Phenylethylamine  
METLIN IDNot Available
PubChem Compound7669  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available