3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine

C124H168N26O4S — CID 159559444

About 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine

3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine (PubChem CID 159559444) has the molecular formula C124H168N26O4S and a molecular weight of 2118.95 g/mol. Its IUPAC name is 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine.

Molecular Properties

• Compound Name: 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine
• PubChem CID: 159559444
• Molecular Formula: C124H168N26O4S
• Molecular Weight: 2118.95 g/mol
• Exact Mass: 2117.35
• IUPAC Name: 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine
• SMILES: CC(C)CNC1=NCC=C1.CC(C)CNC1=NCc2ccccc21.CC(C)CNc1c(N)c(=O)c1=O.CC(C)CNc1ccc2ccccc2n1.CC(C)CNc1ccon1.CC(C)CNc1nc2ccccc2s1.CC(C)CNc1ncnc2c1C=CC2.CC(C)CNc1noc2ccccc12.CC(C)Cn1ccc2cccnc21.CC(C)Cn1cnc2ccccc21.CC(C)Cn1ncc2ccccc21.CC(C)Cn1nnc2ccccc21
• InChI: InChI=1S/C13H16N2.C12H16N2.C11H15N3.C11H14N2O.C11H14N2S.3C11H14N2.C10H13N3.C8H12N2O2.C8H14N2.C7H12N2O/c1-10(2)9-14-13-8-7-11-5-3-4-6-12(11)15-13;1-9(2)7-13-12-11-6-4-3-5-10(11)8-14-12;1-8(2)6-12-11-9-4-3-5-10(9)13-7-14-11;1-8(2)7-12-11-9-5-3-4-6-10(9)14-13-11;1-8(2)7-12-11-13-9-5-3-4-6-10(9)14-11;1-9(2)8-13-7-5-10-4-3-6-12-11(10)13;1-9(2)8-13-11-6-4-3-5-10(11)7-12-13;1-9(2)7-13-8-12-10-5-3-4-6-11(10)13;1-8(2)7-13-10-6-4-3-5-9(10)11-12-13;1-4(2)3-10-6-5(9)7(11)8(6)12;1-7(2)6-10-8-4-3-5-9-8;1-6(2)5-8-7-3-4-10-9-7/h3-8,10H,9H2,1-2H3,(H,14,15);3-6,9H,7-8H2,1-2H3,(H,13,14);3-4,7-8H,5-6H2,1-2H3,(H,12,13,14);2*3-6,8H,7H2,1-2H3,(H,12,13);2*3-7,9H,8H2,1-2H3;3-6,8-9H,7H2,1-2H3;3-6,8H,7H2,1-2H3;4,10H,3,9H2,1-2H3;3-4,7H,5-6H2,1-2H3,(H,9,10);3-4,6H,5H2,1-2H3,(H,8,9)
• InChIKey: MGKLEDHLTWQWOB-UHFFFAOYSA-N
• XLogP: 26.91
• TPSA: 368.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.95
LogP ≤ 5	26.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine?

The IUPAC name of 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine (CID 159559444) is 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine.

What is the SMILES notation for 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine?

The canonical SMILES for 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine is CC(C)CNC1=NCC=C1.CC(C)CNC1=NCc2ccccc21.CC(C)CNc1c(N)c(=O)c1=O.CC(C)CNc1ccc2ccccc2n1.CC(C)CNc1ccon1.CC(C)CNc1nc2ccccc2s1.CC(C)CNc1ncnc2c1C=CC2.CC(C)CNc1noc2ccccc12.CC(C)Cn1ccc2cccnc21.CC(C)Cn1cnc2ccccc21.CC(C)Cn1ncc2ccccc21.CC(C)Cn1nnc2ccccc21.

What is the InChIKey of 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine?

The InChIKey is MGKLEDHLTWQWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C12H16N2.C11H15N3.C11H14N2O.C11H14N2S.3C11H14N2.C10H13N3.C8H12N2O2.C8H14N2.C7H12N2O/c1-10(2)9-14-13-8-7-11-5-3-4-6-12(11)15-13;1-9(2)7-13-12-11-6-4-3-5-10(11)8-14-12;1-8(2)6-12-11-9-4-3-5-10(9)13-7-14-11;1-8(2)7-12-11-9-5-3-4-6-10(9)14-13-11;1-8(2)7-12-11-13-9-5-3-4-6-10(9)14-11;1-9(2)8-13-7-5-10-4-3-6-12-11(10)13;1-9(2)8-13-11-6-4-3-5-10(11)7-12-13;1-9(2)7-13-8-12-10-5-3-4-6-11(10)13;1-8(2)7-13-10-6-4-3-5-9(10)11-12-13;1-4(2)3-10-6-5(9)7(11)8(6)12;1-7(2)6-10-8-4-3-5-9-8;1-6(2)5-8-7-3-4-10-9-7/h3-8,10H,9H2,1-2H3,(H,14,15);3-6,9H,7-8H2,1-2H3,(H,13,14);3-4,7-8H,5-6H2,1-2H3,(H,12,13,14);2*3-6,8H,7H2,1-2H3,(H,12,13);2*3-7,9H,8H2,1-2H3;3-6,8-9H,7H2,1-2H3;3-6,8H,7H2,1-2H3;4,10H,3,9H2,1-2H3;3-4,7H,5-6H2,1-2H3,(H,9,10);3-4,6H,5H2,1-2H3,(H,8,9).

What are the key properties of 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine?

3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine has a molecular weight of 2118.95 g/mol, XLogP of 26.91, 30 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;N-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)quinolin-2-amine is sourced from PubChem (CID 159559444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).