2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile

C71H83N15O7 — CID 165042913

IUPAC2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile
SMILESCC(C#N)(C#N)c1ccc(N)cc1.CC(C#N)(C#N)c1ccc(NC2CC3(CCNC3)C2)cc1.CC(C#N)(C#N)c1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)N1CCC2(CC(=O)C2)C1.CC(C)(C)OC(=O)N1CCC2(CC(Nc3ccc(C(C)(C#N)C#N)cc3)C2)C1
InChIInChI=1S/C22H28N4O2.C17H20N4.C12H19NO3.C10H7N3O2.C10H9N3/c1-20(2,3)28-19(27)26-10-9-22(15-26)11-18(12-22)25-17-7-5-16(6-8-17)21(4,13-23)14-24;1-16(10-18,11-19)13-2-4-14(5-3-13)21-15-8-17(9-15)6-7-20-12-17;1-11(2,3)16-10(15)13-5-4-12(8-13)6-9(14)7-12;1-10(6-11,7-12)8-2-4-9(5-3-8)13(14)15;1-10(6-11,7-12)8-2-4-9(13)5-3-8/h5-8,18,25H,9-12,15H2,1-4H3;2-5,15,20-21H,6-9,12H2,1H3;4-8H2,1-3H3;2-5H,1H3;2-5H,13H2,1H3
InChIKeyOKRJBVNWJWFEED-UHFFFAOYSA-N
MW1258.54 g/mol
LogP12.19
Rot. Bonds9

About 2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile

2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile (PubChem CID 165042913) has the molecular formula C71H83N15O7 and a molecular weight of 1258.54 g/mol. Its IUPAC name is 2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile.

Molecular Properties

Compound Name2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile
PubChem CID165042913
Molecular FormulaC71H83N15O7
Molecular Weight1258.54 g/mol
Exact Mass1257.66
IUPAC Name2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile
SMILESCC(C#N)(C#N)c1ccc(N)cc1.CC(C#N)(C#N)c1ccc(NC2CC3(CCNC3)C2)cc1.CC(C#N)(C#N)c1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)N1CCC2(CC(=O)C2)C1.CC(C)(C)OC(=O)N1CCC2(CC(Nc3ccc(C(C)(C#N)C#N)cc3)C2)C1
InChIInChI=1S/C22H28N4O2.C17H20N4.C12H19NO3.C10H7N3O2.C10H9N3/c1-20(2,3)28-19(27)26-10-9-22(15-26)11-18(12-22)25-17-7-5-16(6-8-17)21(4,13-23)14-24;1-16(10-18,11-19)13-2-4-14(5-3-13)21-15-8-17(9-15)6-7-20-12-17;1-11(2,3)16-10(15)13-5-4-12(8-13)6-9(14)7-12;1-10(6-11,7-12)8-2-4-9(5-3-8)13(14)15;1-10(6-11,7-12)8-2-4-9(13)5-3-8/h5-8,18,25H,9-12,15H2,1-4H3;2-5,15,20-21H,6-9,12H2,1H3;4-8H2,1-3H3;2-5H,1H3;2-5H,13H2,1H3
InChIKeyOKRJBVNWJWFEED-UHFFFAOYSA-N
XLogP12.19
TPSA371.72 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.54
LogP ≤ 512.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile with MolForge

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Related Compounds

tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate
CID 153426279
tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
CID 118417462
tert-butyl 2-(2-amino-5-ethylanilino)-6-azaspiro[3.4]octane-6-carboxylate
CID 159868341
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
CID 134128643
tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
4-(6-azaspiro[3.4]octan-2-ylmethyl)-2-(1-methylpiperidin-4-yl)oxybenzonitrile;tert-butyl 2-[[4-cyano-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-6-azaspiro[3.4]octane-6-carboxylate
CID 165017237
tert-butyl 8-[4-(cyanomethyl)-3-fluoroanilino]-2-azaspiro[4.4]nonane-2-carboxylate
CID 147567490
tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118425079
tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate
CID 171613191
tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 125451783
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile?
The IUPAC name of 2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile (CID 165042913) is 2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile.
What is the SMILES notation for 2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile?
The canonical SMILES for 2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile is CC(C#N)(C#N)c1ccc(N)cc1.CC(C#N)(C#N)c1ccc(NC2CC3(CCNC3)C2)cc1.CC(C#N)(C#N)c1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)N1CCC2(CC(=O)C2)C1.CC(C)(C)OC(=O)N1CCC2(CC(Nc3ccc(C(C)(C#N)C#N)cc3)C2)C1.
What is the InChIKey of 2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile?
The InChIKey is OKRJBVNWJWFEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.C17H20N4.C12H19NO3.C10H7N3O2.C10H9N3/c1-20(2,3)28-19(27)26-10-9-22(15-26)11-18(12-22)25-17-7-5-16(6-8-17)21(4,13-23)14-24;1-16(10-18,11-19)13-2-4-14(5-3-13)21-15-8-17(9-15)6-7-20-12-17;1-11(2,3)16-10(15)13-5-4-12(8-13)6-9(14)7-12;1-10(6-11,7-12)8-2-4-9(5-3-8)13(14)15;1-10(6-11,7-12)8-2-4-9(13)5-3-8/h5-8,18,25H,9-12,15H2,1-4H3;2-5,15,20-21H,6-9,12H2,1H3;4-8H2,1-3H3;2-5H,1H3;2-5H,13H2,1H3.
What are the key properties of 2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile?
2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile has a molecular weight of 1258.54 g/mol, XLogP of 12.19, 9 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile is sourced from PubChem (CID 165042913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).