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

C25H20N4O — CID 3981697

IUPAC2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2cccc(Oc3ccccc3)c2)C2CCCC=C12
InChIInChI=1S/C25H20N4O/c26-14-22-20-11-4-5-12-21(20)23(25(15-27,16-28)24(22)29)17-7-6-10-19(13-17)30-18-8-2-1-3-9-18/h1-3,6-11,13,21,23H,4-5,12,29H2
InChIKeyGWWULIWUWIAJLT-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.07
Rot. Bonds3

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

2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 3981697) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID3981697
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2cccc(Oc3ccccc3)c2)C2CCCC=C12
InChIInChI=1S/C25H20N4O/c26-14-22-20-11-4-5-12-21(20)23(25(15-27,16-28)24(22)29)17-7-6-10-19(13-17)30-18-8-2-1-3-9-18/h1-3,6-11,13,21,23H,4-5,12,29H2
InChIKeyGWWULIWUWIAJLT-UHFFFAOYSA-N
XLogP5.07
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 3981697) is 2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2cccc(Oc3ccccc3)c2)C2CCCC=C12.
What is the InChIKey of 2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is GWWULIWUWIAJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O/c26-14-22-20-11-4-5-12-21(20)23(25(15-27,16-28)24(22)29)17-7-6-10-19(13-17)30-18-8-2-1-3-9-18/h1-3,6-11,13,21,23H,4-5,12,29H2.
What are the key properties of 2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 392.46 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-phenoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 3981697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).