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Showing NP-Card for 3-(4-tert-butylphenyl)propan-1-ol (NP0212620)

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Record Information
Version2.0
Created at2022-09-05 11:20:38 UTC
Updated at2022-09-05 11:20:38 UTC
NP-MRD IDNP0212620
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(4-tert-butylphenyl)propan-1-ol
Description78574-08-0 Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 3-(4-tert-butylphenyl)propan-1-ol is found in Achillea abrotanoides. Based on a literature review very few articles have been published on 78574-08-0.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0212620 (3-(4-tert-butylphenyl)propan-1-ol)


  Mrv1652309052213202D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.8875    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
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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    0.8250    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
  2  5  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
M  END
Download

3D MOL for NP0212620 (3-(4-tert-butylphenyl)propan-1-ol)

     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.7032    1.4241    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    0.3007    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -0.8869    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.7604   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -0.0652   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.7715   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    0.3757   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -0.8424   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.2031   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -0.7670    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.7189    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    1.3498   -0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.6730    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -1.2725    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    2.3516    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    1.2091    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.5851    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -1.0924    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -1.7879    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713   -0.6835    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    1.7984   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508    0.6770   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.0835   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    1.7148   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    1.0217   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -0.6888   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -2.2995   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -1.0194    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -1.3433    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    1.0914    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    0.9280    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727    2.0748   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -2.6396    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -1.9719    0.9616 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
M  END
Download

3D SDF for NP0212620 (3-(4-tert-butylphenyl)propan-1-ol)


  Mrv1652309052213202D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.8875    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
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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    0.8250    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
  2  5  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C)C1=CC=C(CCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-9,14H,4-5,10H2,1-3H3

> <INCHI_KEY>
QFIGRGCEUZQJNG-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.302

> <EXACT_MASS>
192.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.983838711988856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-tert-butylphenyl)propan-1-ol

> <JCHEM_LOGP>
3.4841821893333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.963385509709923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3774151780528783

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
60.89580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-tert-butylphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0212620 (3-(4-tert-butylphenyl)propan-1-ol)

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PDB for NP0212620 (3-(4-tert-butylphenyl)propan-1-ol)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13    5                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0212620 (3-(4-tert-butylphenyl)propan-1-ol)
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SMILES for NP0212620 (3-(4-tert-butylphenyl)propan-1-ol)
CC(C)(C)C1=CC=C(CCCO)C=C1
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INCHI for NP0212620 (3-(4-tert-butylphenyl)propan-1-ol)
InChI=1S/C13H20O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-9,14H,4-5,10H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H20O
Average Mass192.3020 Da
Monoisotopic Mass192.15142 Da
IUPAC Name3-(4-tert-butylphenyl)propan-1-ol
Traditional Name3-(4-tert-butylphenyl)propan-1-ol
CAS Registry NumberNot Available
SMILES
CC(C)(C)C1=CC=C(CCCO)C=C1
InChI Identifier
InChI=1S/C13H20O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-9,14H,4-5,10H2,1-3H3
InChI KeyQFIGRGCEUZQJNG-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
Achillea abrotanoidesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylpropanes  
Direct ParentPhenylpropanes  
Alternative Parents
Substituents
  • Phenylpropane
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP3.48ChemAxon
pKa (Strongest Acidic)15.96ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.9 m³·mol⁻¹ChemAxon
Polarizability23.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13662335  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15271904  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]