(11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane

C20H26N4 — CID 176713426

IUPAC(11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane
SMILESCC.CC/C1=C(\N=N\N)c2ccccc2CN(C)c2ccccc21
InChIInChI=1S/C18H20N4.C2H6/c1-3-14-16-10-6-7-11-17(16)22(2)12-13-8-4-5-9-15(13)18(14)20-21-19;1-2/h4-11H,3,12H2,1-2H3,(H2,19,20);1-2H3/b18-14+;
InChIKeyMYOYQAYOVPRJPN-LSJACRKWSA-N
MW322.46 g/mol
LogP5.27
Rot. Bonds2

About (11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane

(11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane (PubChem CID 176713426) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is (11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane.

Molecular Properties

Compound Name(11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane
PubChem CID176713426
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name(11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane
SMILESCC.CC/C1=C(\N=N\N)c2ccccc2CN(C)c2ccccc21
InChIInChI=1S/C18H20N4.C2H6/c1-3-14-16-10-6-7-11-17(16)22(2)12-13-8-4-5-9-15(13)18(14)20-21-19;1-2/h4-11H,3,12H2,1-2H3,(H2,19,20);1-2H3/b18-14+;
InChIKeyMYOYQAYOVPRJPN-LSJACRKWSA-N
XLogP5.27
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine
CID 155741393
3,11-dimethyl-3,11-diazatetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5,7,9,13,15-heptaene;ethane
CID 142452538
14-methyl-14-azatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),8,10,12,16,18-heptaene
CID 171814428
ethane;2-methyl-3H-isoindol-1-one;propane
CID 171626915
(11Z)-11-[amino(phosphanyl)amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane
CID 144590175
5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;propane
CID 153397893
2,5-dimethyl-6H-phenanthridine
CID 58184346
5-methyl-6,11-dihydrobenzo[c][1]benzazocin-12-one
CID 56958885
(3Z,5E)-4-ethyl-N,1,3,5-tetramethyl-2H-1-benzazocin-6-amine
CID 164912251
1-methyl-2H-indol-3-one
CID 10125067
(3Z)-N,N-dimethyl-3-(5-methyl-6H-benzo[c][1]benzazepin-11-ylidene)propan-1-amine
CID 10062940
CID 167712207
CID 167712207

Frequently Asked Questions

What is the IUPAC name of (11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane?
The IUPAC name of (11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane (CID 176713426) is (11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane.
What is the SMILES notation for (11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane?
The canonical SMILES for (11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane is CC.CC/C1=C(\N=N\N)c2ccccc2CN(C)c2ccccc21.
What is the InChIKey of (11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane?
The InChIKey is MYOYQAYOVPRJPN-LSJACRKWSA-N. The full InChI is InChI=1S/C18H20N4.C2H6/c1-3-14-16-10-6-7-11-17(16)22(2)12-13-8-4-5-9-15(13)18(14)20-21-19;1-2/h4-11H,3,12H2,1-2H3,(H2,19,20);1-2H3/b18-14+;.
What are the key properties of (11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane?
(11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane has a molecular weight of 322.46 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-(aminodiazenyl)-12-ethyl-5-methyl-6H-benzo[c][1]benzazocine;ethane is sourced from PubChem (CID 176713426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).