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Benzenamine, N,N-diethyl-4-(1,3,4,8,9,14,14b,14c-octahydro-2H,6H-pyrido(1'',2'':3',4')imidazo(1',5':1,2)pyrido(3,4-b)indol-6-yl)-

PubChem CID
494834
Structure
Benzenamine, N,N-diethyl-4-(1,3,4,8,9,14,14b,14c-octahydro-2H,6H-pyrido(1'',2'':3',4')imidazo(1',5':1,2)pyrido(3,4-b)indol-6-yl)-_small.png
Benzenamine, N,N-diethyl-4-(1,3,4,8,9,14,14b,14c-octahydro-2H,6H-pyrido(1'',2'':3',4')imidazo(1',5':1,2)pyrido(3,4-b)indol-6-yl)-_3D_Structure.png
Molecular Formula
Synonyms
  • BRN 4214158
  • 119464-18-5
  • Benzenamine, N,N-diethyl-4-(1,3,4,8,9,14,14b,14c-octahydro-2H,6H-pyrido(1'',2'':3',4')imidazo(1',5':1,2)pyrido(3,4-b)indol-6-yl)-
  • NSC633544
  • N,N-diethyl-4-[?]yl-aniline
Molecular Weight
414.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-01
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzenamine, N,N-diethyl-4-(1,3,4,8,9,14,14b,14c-octahydro-2H,6H-pyrido(1'',2'':3',4')imidazo(1',5':1,2)pyrido(3,4-b)indol-6-yl)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-diethyl-4-(8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraen-9-yl)aniline
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C27H34N4/c1-3-29(4-2)20-14-12-19(13-15-20)27-30-17-8-7-11-24(30)26-25-22(16-18-31(26)27)21-9-5-6-10-23(21)28-25/h5-6,9-10,12-15,24,26-28H,3-4,7-8,11,16-18H2,1-2H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

HGNUXCZTXYRJAG-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCN(CC)C1=CC=C(C=C1)C2N3CCCCC3C4N2CCC5=C4NC6=CC=CC=C56
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C27H34N4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

119464-18-5

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
414.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
5.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
414.27834710 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
414.27834710 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
25.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
612
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Source of Spectrum
APC-323-456-13
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Toxicity

7.1 Toxicological Information

7.1.1 Acute Effects

8 Literature

8.1 Consolidated References

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChemIDplus

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChemIDplus
    Benzenamine, N,N-diethyl-4-(1,3,4,8,9,14,14b,14c-octahydro-2H,6H-pyrido(1'',2'':3',4')imidazo(1',5':1,2)pyrido(3,4-b)indol-6-yl)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0119464185
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    N,N-Diethyl-4-(1,3,4,8,9,14,14b,14c-octahydro-2H,6H-pyrido[1'',2'':3',4']imidazo[1',5':1,2]pyrido[3,4-b]indol-6-yl)aniline
    https://comptox.epa.gov/dashboard/DTXSID70922982
  3. SpectraBase
    Diethyl-[4-(5,8,9,10,11,11a,11b,12-octahydro-6H-6a,7a,12-triaza-indeno[1,2-a]fluoren-7-yl)-phenyl]-amine
    https://spectrabase.com/spectrum/49Mlgo4xQHQ
  4. Wikidata
    N,N-Diethyl-4-(1,3,4,8,9,14,14b,14c-octahydro-2H,6H-pyrido[1'',2'':3',4']imidazo[1',5':1,2]pyrido[3,4-b]indol-6-yl)aniline
    https://www.wikidata.org/wiki/Q82896809
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS