2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C23H24N4 — CID 3754090

IUPAC2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC(C)(C)C1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
InChIInChI=1S/C23H24N4/c1-22(2,3)16-9-10-17-18(11-16)20(15-7-5-4-6-8-15)23(13-25,14-26)21(27)19(17)12-24/h4-8,10,16,18,20H,9,11,27H2,1-3H3
InChIKeyASUCBSVGSXLUFR-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.55
Rot. Bonds1

About 2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 3754090) has the molecular formula C23H24N4 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID3754090
Molecular FormulaC23H24N4
Molecular Weight356.47 g/mol
Exact Mass356.20
IUPAC Name2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC(C)(C)C1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
InChIInChI=1S/C23H24N4/c1-22(2,3)16-9-10-17-18(11-16)20(15-7-5-4-6-8-15)23(13-25,14-26)21(27)19(17)12-24/h4-8,10,16,18,20H,9,11,27H2,1-3H3
InChIKeyASUCBSVGSXLUFR-UHFFFAOYSA-N
XLogP4.55
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 3754090) is 2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CC(C)(C)C1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3)C2C1.
What is the InChIKey of 2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is ASUCBSVGSXLUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4/c1-22(2,3)16-9-10-17-18(11-16)20(15-7-5-4-6-8-15)23(13-25,14-26)21(27)19(17)12-24/h4-8,10,16,18,20H,9,11,27H2,1-3H3.
What are the key properties of 2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 356.47 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-tert-butyl-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 3754090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).