6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C19H24N4 — CID 73136161

IUPAC6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCC(C(C)(C)C)CC2C(CC)C1(C#N)C#N
InChIInChI=1S/C19H24N4/c1-5-16-14-8-12(18(2,3)4)6-7-13(14)15(9-20)17(23)19(16,10-21)11-22/h7,12,14-16,23H,5-6,8H2,1-4H3/b23-17+
InChIKeyACROQGMPPHGDDX-HAVVHWLPSA-N
MW308.43 g/mol
LogP4.22
Rot. Bonds1

About 6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 73136161) has the molecular formula C19H24N4 and a molecular weight of 308.43 g/mol. Its IUPAC name is 6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID73136161
Molecular FormulaC19H24N4
Molecular Weight308.43 g/mol
Exact Mass308.20
IUPAC Name6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCC(C(C)(C)C)CC2C(CC)C1(C#N)C#N
InChIInChI=1S/C19H24N4/c1-5-16-14-8-12(18(2,3)4)6-7-13(14)15(9-20)17(23)19(16,10-21)11-22/h7,12,14-16,23H,5-6,8H2,1-4H3/b23-17+
InChIKeyACROQGMPPHGDDX-HAVVHWLPSA-N
XLogP4.22
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Allyl-2,4-di(cyclohexen-1-yl)-3-imino-hept-6-enenitrile
CID 278460
2-Imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129647
2-Imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130367
4-Cyclohex-2-en-1-yl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 132466165
3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587061
2-(2-Ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
CID 91556387
(4aR)-4a-methyl-5,6-di(propan-2-yl)-1,3,4,5,6,7-hexahydronaphthalen-2-imine
CID 117613139
(4aR)-4a-methyl-5,6-di(propan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-imine
CID 117613140
(4aR)-4a,5,6-trimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-imine
CID 117615103
(1R)-2-iminospiro[5,6,7,8-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile
CID 6919266
(1R,4R,4aR)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949516
(1R,4R,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949518

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 73136161) is 6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCC(C(C)(C)C)CC2C(CC)C1(C#N)C#N.
What is the InChIKey of 6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is ACROQGMPPHGDDX-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H24N4/c1-5-16-14-8-12(18(2,3)4)6-7-13(14)15(9-20)17(23)19(16,10-21)11-22/h7,12,14-16,23H,5-6,8H2,1-4H3/b23-17+.
What are the key properties of 6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 308.43 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 73136161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).