5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline

C13H20N4O2 — CID 55080250

IUPAC5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
SMILESCC(C)N1CCN(c2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C13H20N4O2/c1-10(2)15-5-7-16(8-6-15)13-4-3-11(17(18)19)9-12(13)14/h3-4,9-10H,5-8,14H2,1-2H3
InChIKeyKDZIDDZSMGQXEE-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.71
Rot. Bonds3

About 5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline

5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline (PubChem CID 55080250) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
PubChem CID55080250
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
SMILESCC(C)N1CCN(c2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C13H20N4O2/c1-10(2)15-5-7-16(8-6-15)13-4-3-11(17(18)19)9-12(13)14/h3-4,9-10H,5-8,14H2,1-2H3
InChIKeyKDZIDDZSMGQXEE-UHFFFAOYSA-N
XLogP1.71
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline
CID 114236661
2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline
CID 80792259
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 58425640
2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide
CID 62506641
5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393248
[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol
CID 62774427
1-(2-fluoro-4-nitrophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95152202
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline?
The IUPAC name of 5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline (CID 55080250) is 5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline.
What is the SMILES notation for 5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline?
The canonical SMILES for 5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline is CC(C)N1CCN(c2ccc([N+](=O)[O-])cc2N)CC1.
What is the InChIKey of 5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline?
The InChIKey is KDZIDDZSMGQXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10(2)15-5-7-16(8-6-15)13-4-3-11(17(18)19)9-12(13)14/h3-4,9-10H,5-8,14H2,1-2H3.
What are the key properties of 5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline?
5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline has a molecular weight of 264.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline is sourced from PubChem (CID 55080250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).