Np mrd loader

Showing NP-Card for N,N-Dimethylbenzylamine (NP0338016)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 13:27:52 UTC
Updated at2024-09-11 13:27:52 UTC
NP-MRD IDNP0338016
Secondary Accession NumbersNone
Natural Product Identification
Common NameN,N-Dimethylbenzylamine
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338016 (N,N-Dimethylbenzylamine)


  Mrv0541 02241219252D          

 10 10  0  0  0  0            999 V2000
    1.4433    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -1.0305    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  2  0  0  0  0
  5 10  1  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
  9 10  2  0  0  0  0
M  END
Download

3D MOL for NP0338016 (N,N-Dimethylbenzylamine)

Download
3D SDF for NP0338016 (N,N-Dimethylbenzylamine)

  Mrv0541 02241219252D          

 10 10  0  0  0  0            999 V2000
    1.4433    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -1.0305    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  2  0  0  0  0
  5 10  1  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
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

> <INCHI_KEY>
XXBDWLFCJWSEKW-UHFFFAOYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.2062

> <EXACT_MASS>
135.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.23838143076139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyldimethylamine

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.9146425829999996

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.988290737968656

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
44.6007

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylbenzylamine

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338016 (N,N-Dimethylbenzylamine)
Download
PDB for NP0338016 (N,N-Dimethylbenzylamine)
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       2.694   2.694   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.308   1.924   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.078   2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.308   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.308   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.694  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.694  -1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.308  -2.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.078  -1.924   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0338016 (N,N-Dimethylbenzylamine)
Download
SMILES for NP0338016 (N,N-Dimethylbenzylamine)
CN(C)CC1=CC=CC=C1
Download
INCHI for NP0338016 (N,N-Dimethylbenzylamine)
InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
Download
View in JSmol
Synonyms
ValueSource
Benzyl-dimethyl-amineChEMBL
NN-DimethylbenzylamineChEMBL
BDMAMeSH
N-Benzyl-N,N-dimethylamineMeSH
N-Benzyl-N,N-dimethylamine hydrobromideMeSH
N-Benzyl-N,N-dimethylamine hydrochlorideMeSH
N-Benzyl-N,N-dimethylamine nitrateMeSH
BenzyldimethylamineMeSH
Chemical FormulaC9H13N
Average Mass135.2062 Da
Monoisotopic Mass135.10480 Da
IUPAC Namebenzyldimethylamine
Traditional Namedimethylbenzylamine
CAS Registry NumberNot Available
SMILES
CN(C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChI KeyXXBDWLFCJWSEKW-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 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
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary 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
logP1.84ALOGPS
logP1.91ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)8.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.6 m³·mol⁻¹ChemAxon
Polarizability16.24 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 IDFDB012648  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7681  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available