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

C20H18N4 — CID 570444

IUPAC2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCc1ccc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C20H18N4/c1-13-6-8-14(9-7-13)18-16-5-3-2-4-15(16)17(10-21)19(24)20(18,11-22)12-23/h4,6-9,16,18H,2-3,5,24H2,1H3
InChIKeyWIENPEIVMXUIDJ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.59
Rot. Bonds1

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

2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 570444) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID570444
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCc1ccc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C20H18N4/c1-13-6-8-14(9-7-13)18-16-5-3-2-4-15(16)17(10-21)19(24)20(18,11-22)12-23/h4,6-9,16,18H,2-3,5,24H2,1H3
InChIKeyWIENPEIVMXUIDJ-UHFFFAOYSA-N
XLogP3.59
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.59
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-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 570444) is 2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is Cc1ccc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is WIENPEIVMXUIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4/c1-13-6-8-14(9-7-13)18-16-5-3-2-4-15(16)17(10-21)19(24)20(18,11-22)12-23/h4,6-9,16,18H,2-3,5,24H2,1H3.
What are the key properties of 2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 314.39 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 570444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).