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

C21H20N4 — CID 2832287

IUPAC2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCc1ccc(C)c(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIInChI=1S/C21H20N4/c1-13-7-8-14(2)17(9-13)19-16-6-4-3-5-15(16)18(10-22)20(25)21(19,11-23)12-24/h5,7-9,16,19H,3-4,6,25H2,1-2H3
InChIKeyFZOUNTPCWTWXPW-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.90
Rot. Bonds1

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

2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 2832287) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID2832287
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCc1ccc(C)c(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIInChI=1S/C21H20N4/c1-13-7-8-14(2)17(9-13)19-16-6-4-3-5-15(16)18(10-22)20(25)21(19,11-23)12-24/h5,7-9,16,19H,3-4,6,25H2,1-2H3
InChIKeyFZOUNTPCWTWXPW-UHFFFAOYSA-N
XLogP3.90
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.90
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-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 2832287) is 2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is Cc1ccc(C)c(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1.
What is the InChIKey of 2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is FZOUNTPCWTWXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c1-13-7-8-14(2)17(9-13)19-16-6-4-3-5-15(16)18(10-22)20(25)21(19,11-23)12-24/h5,7-9,16,19H,3-4,6,25H2,1-2H3.
What are the key properties of 2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 328.42 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-dimethylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 2832287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).