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

C22H22N4 — CID 3773908

IUPAC2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC(C)c1ccc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C22H22N4/c1-14(2)15-7-9-16(10-8-15)20-18-6-4-3-5-17(18)19(11-23)21(26)22(20,12-24)13-25/h5,7-10,14,18,20H,3-4,6,26H2,1-2H3
InChIKeyXDWWZPIRAZJHNT-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.40
Rot. Bonds2

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

2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 3773908) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID3773908
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC(C)c1ccc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C22H22N4/c1-14(2)15-7-9-16(10-8-15)20-18-6-4-3-5-17(18)19(11-23)21(26)22(20,12-24)13-25/h5,7-10,14,18,20H,3-4,6,26H2,1-2H3
InChIKeyXDWWZPIRAZJHNT-UHFFFAOYSA-N
XLogP4.40
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.40
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-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 3773908) is 2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CC(C)c1ccc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of 2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is XDWWZPIRAZJHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4/c1-14(2)15-7-9-16(10-8-15)20-18-6-4-3-5-17(18)19(11-23)21(26)22(20,12-24)13-25/h5,7-10,14,18,20H,3-4,6,26H2,1-2H3.
What are the key properties of 2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 342.45 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-propan-2-ylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 3773908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).