1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane

C22H32ClN3O2 — CID 142297366

IUPAC1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane
SMILESCC.CCC(C)c1cc(Cl)ccc1C(C)(C)CNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C20H26ClN3O2.C2H6/c1-5-13(2)16-10-14(21)6-8-17(16)20(3,4)12-23-19-9-7-15(24(25)26)11-18(19)22;1-2/h6-11,13,23H,5,12,22H2,1-4H3;1-2H3
InChIKeyXKSACVFFJSQBST-UHFFFAOYSA-N
MW405.97 g/mol
LogP6.76
Rot. Bonds7

About 1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane

1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane (PubChem CID 142297366) has the molecular formula C22H32ClN3O2 and a molecular weight of 405.97 g/mol. Its IUPAC name is 1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane.

Molecular Properties

Compound Name1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane
PubChem CID142297366
Molecular FormulaC22H32ClN3O2
Molecular Weight405.97 g/mol
Exact Mass405.22
IUPAC Name1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane
SMILESCC.CCC(C)c1cc(Cl)ccc1C(C)(C)CNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C20H26ClN3O2.C2H6/c1-5-13(2)16-10-14(21)6-8-17(16)20(3,4)12-23-19-9-7-15(24(25)26)11-18(19)22;1-2/h6-11,13,23H,5,12,22H2,1-4H3;1-2H3
InChIKeyXKSACVFFJSQBST-UHFFFAOYSA-N
XLogP6.76
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.97
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine
CID 80526095
1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol
CID 106284232
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 62508111
3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
CID 62508465
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
2-(2-amino-4-nitroanilino)-4-chlorophenol;hydrochloride
CID 19771126
1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079880
2-hydrazinyl-5-nitroaniline
CID 130769325
2-(2-amino-4-nitroanilino)-N-ethylpropanamide
CID 62508456

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane?
The IUPAC name of 1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane (CID 142297366) is 1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane.
What is the SMILES notation for 1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane?
The canonical SMILES for 1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane is CC.CCC(C)c1cc(Cl)ccc1C(C)(C)CNc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane?
The InChIKey is XKSACVFFJSQBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2.C2H6/c1-5-13(2)16-10-14(21)6-8-17(16)20(3,4)12-23-19-9-7-15(24(25)26)11-18(19)22;1-2/h6-11,13,23H,5,12,22H2,1-4H3;1-2H3.
What are the key properties of 1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane?
1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane has a molecular weight of 405.97 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane is sourced from PubChem (CID 142297366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).