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Showing NP-Card for 3-Hydroxybenzylamine (NP0138373)

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Record Information
Version1.0
Created at2022-05-31 17:56:50 UTC
Updated at2022-05-31 17:56:51 UTC
NP-MRD IDNP0138373
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Hydroxybenzylamine
Description3-(Aminomethyl)phenol 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. 3-Hydroxybenzylamine is found in Reseda media. 3-(Aminomethyl)phenol is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138373 (3-Hydroxybenzylamine)


  Mrv1652310091700082D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
Download

3D MOL for NP0138373 (3-Hydroxybenzylamine)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.7266   -0.6558   -0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    0.5419   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.1430   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.1594    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.5103    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -0.5517    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    0.7614   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    1.7566   -0.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    1.0914   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -1.0370    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -0.3675   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    0.9254   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    1.2386    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -1.9165    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -2.5188    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -0.7849    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    1.9273   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    2.1163   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  2  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  9 18  1  0
  8 17  1  0
  6 16  1  0
  5 15  1  0
  4 14  1  0
M  END
Download

3D SDF for NP0138373 (3-Hydroxybenzylamine)


  Mrv1652310091700082D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2

> <INCHI_KEY>
JNZYADHPGVZMQK-UHFFFAOYSA-N

> <FORMULA>
C7H9NO

> <MOLECULAR_WEIGHT>
123.155

> <EXACT_MASS>
123.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.258999811477127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(aminomethyl)phenol

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
0.389595643182163

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.582132765521717

> <JCHEM_PKA_STRONGEST_BASIC>
8.758439724396824

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
36.512299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(aminomethyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0138373 (3-Hydroxybenzylamine)

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PDB for NP0138373 (3-Hydroxybenzylamine)
HEADER    PROTEIN                                 09-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-17         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.000   4.620   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    2    4    5                                                  
CONECT    7    3    4    9                                                  
CONECT    8    5                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0138373 (3-Hydroxybenzylamine)
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SMILES for NP0138373 (3-Hydroxybenzylamine)
NCC1=CC(O)=CC=C1
Download
INCHI for NP0138373 (3-Hydroxybenzylamine)
InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H9NO
Average Mass123.1550 Da
Monoisotopic Mass123.06841 Da
IUPAC Name3-(aminomethyl)phenol
Traditional Name3-(aminomethyl)phenol
CAS Registry Number73604-31-6
SMILES
NCC1=CC(O)=CC=C1
InChI Identifier
InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2
InChI KeyJNZYADHPGVZMQK-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
Reseda mediaLOTUS Database
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
  • Benzylamine
    • 

  • Phenylmethylamine
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Aralkylamine
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • 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
logP-0.53ALOGPS
logP0.39ChemAxon
logS-0.5ALOGPS
pKa (Strongest Acidic)9.58ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.51 m³·mol⁻¹ChemAxon
Polarizability13.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0167379  
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 LinkNot Available
METLIN IDNot Available
PubChem Compound735894  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available