5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline

C14H22N4O2 — CID 106751654

IUPAC5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
SMILESCCC(C)N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C14H22N4O2/c1-3-11(2)16-6-8-17(9-7-16)12-4-5-14(18(19)20)13(15)10-12/h4-5,10-11H,3,6-9,15H2,1-2H3
InChIKeyIZEAZXTYNWLKMO-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.10
Rot. Bonds4

About 5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline

5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline (PubChem CID 106751654) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound Name5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
PubChem CID106751654
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
SMILESCCC(C)N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C14H22N4O2/c1-3-11(2)16-6-8-17(9-7-16)12-4-5-14(18(19)20)13(15)10-12/h4-5,10-11H,3,6-9,15H2,1-2H3
InChIKeyIZEAZXTYNWLKMO-UHFFFAOYSA-N
XLogP2.10
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115501168
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine
CID 158629129
2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7059955
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 58624651
1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine
CID 62775570
1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
CID 47279827
5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
4-(4-butan-2-ylpiperazin-1-yl)-2-propoxyaniline
CID 63677340

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of 5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline (CID 106751654) is 5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for 5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for 5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline is CCC(C)N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1.
What is the InChIKey of 5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is IZEAZXTYNWLKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-11(2)16-6-8-17(9-7-16)12-4-5-14(18(19)20)13(15)10-12/h4-5,10-11H,3,6-9,15H2,1-2H3.
What are the key properties of 5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline?
5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 278.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 106751654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).