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

C25H28N4 — CID 3411528

IUPAC2-amino-6-tert-butyl-4-(2-phenylethyl)-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(CCc3ccccc3)C2C1
InChIInChI=1S/C25H28N4/c1-24(2,3)18-10-11-19-20(13-18)22(12-9-17-7-5-4-6-8-17)25(15-27,16-28)23(29)21(19)14-26/h4-8,11,18,20,22H,9-10,12-13,29H2,1-3H3
InChIKeyUMMJVINEFNTAGZ-UHFFFAOYSA-N
MW384.53 g/mol
LogP5.02
Rot. Bonds3

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

2-amino-6-tert-butyl-4-(2-phenylethyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 3411528) has the molecular formula C25H28N4 and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-amino-6-tert-butyl-4-(2-phenylethyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-6-tert-butyl-4-(2-phenylethyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID3411528
Molecular FormulaC25H28N4
Molecular Weight384.53 g/mol
Exact Mass384.23
IUPAC Name2-amino-6-tert-butyl-4-(2-phenylethyl)-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(CCc3ccccc3)C2C1
InChIInChI=1S/C25H28N4/c1-24(2,3)18-10-11-19-20(13-18)22(12-9-17-7-5-4-6-8-17)25(15-27,16-28)23(29)21(19)14-26/h4-8,11,18,20,22H,9-10,12-13,29H2,1-3H3
InChIKeyUMMJVINEFNTAGZ-UHFFFAOYSA-N
XLogP5.02
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.02
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-(2-phenylethyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-6-tert-butyl-4-(2-phenylethyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 3411528) is 2-amino-6-tert-butyl-4-(2-phenylethyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-6-tert-butyl-4-(2-phenylethyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-6-tert-butyl-4-(2-phenylethyl)-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(CCc3ccccc3)C2C1.
What is the InChIKey of 2-amino-6-tert-butyl-4-(2-phenylethyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is UMMJVINEFNTAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4/c1-24(2,3)18-10-11-19-20(13-18)22(12-9-17-7-5-4-6-8-17)25(15-27,16-28)23(29)21(19)14-26/h4-8,11,18,20,22H,9-10,12-13,29H2,1-3H3.
What are the key properties of 2-amino-6-tert-butyl-4-(2-phenylethyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-6-tert-butyl-4-(2-phenylethyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 384.53 g/mol, XLogP of 5.02, 3 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-(2-phenylethyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 3411528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).