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

C19H16N4 — CID 3098266

IUPAC2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccccc2)C2CCCC=C12
InChIInChI=1S/C19H16N4/c20-10-16-14-8-4-5-9-15(14)17(13-6-2-1-3-7-13)19(11-21,12-22)18(16)23/h1-3,6-8,15,17H,4-5,9,23H2
InChIKeyGLTPZAGLCSGAKP-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.28
Rot. Bonds1

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

2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 3098266) has the molecular formula C19H16N4 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID3098266
Molecular FormulaC19H16N4
Molecular Weight300.36 g/mol
Exact Mass300.14
IUPAC Name2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccccc2)C2CCCC=C12
InChIInChI=1S/C19H16N4/c20-10-16-14-8-4-5-9-15(14)17(13-6-2-1-3-7-13)19(11-21,12-22)18(16)23/h1-3,6-8,15,17H,4-5,9,23H2
InChIKeyGLTPZAGLCSGAKP-UHFFFAOYSA-N
XLogP3.28
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.28
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-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 3098266) is 2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2ccccc2)C2CCCC=C12.
What is the InChIKey of 2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is GLTPZAGLCSGAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4/c20-10-16-14-8-4-5-9-15(14)17(13-6-2-1-3-7-13)19(11-21,12-22)18(16)23/h1-3,6-8,15,17H,4-5,9,23H2.
What are the key properties of 2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 300.36 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 3098266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).