3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline

C15H24N4O2 — CID 80816918

IUPAC3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline
SMILESCCCNc1cccc(N2CCN(C)C(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O2/c1-4-8-16-13-6-5-7-14(15(13)19(20)21)18-10-9-17(3)12(2)11-18/h5-7,12,16H,4,8-11H2,1-3H3
InChIKeyHTNMKFZNGABLFY-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds5

About 3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline

3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline (PubChem CID 80816918) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline
PubChem CID80816918
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline
SMILESCCCNc1cccc(N2CCN(C)C(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O2/c1-4-8-16-13-6-5-7-14(15(13)19(20)21)18-10-9-17(3)12(2)11-18/h5-7,12,16H,4,8-11H2,1-3H3
InChIKeyHTNMKFZNGABLFY-UHFFFAOYSA-N
XLogP2.56
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethylmorpholin-4-yl)-2-nitro-N-propylaniline
CID 80749761
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
4-[2-nitro-3-(propylamino)phenyl]-1,4-diazepan-2-one
CID 80828870
1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol
CID 106674514
3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline
CID 80854448
2-nitro-N-propyl-3-(2-propylimidazol-1-yl)aniline
CID 80841883
3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline
CID 80798609
[3-(3-methylpiperidin-1-yl)-2-nitrophenyl]hydrazine
CID 80927463
[3-(3-methylpyrrolidin-1-yl)-2-nitrophenyl]hydrazine
CID 80898807
3-cyclohexylsulfanyl-2-nitro-N-propylaniline
CID 80885473
N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline
CID 80767175
[3-(4-ethylazepan-1-yl)-2-nitrophenyl]hydrazine
CID 80918182

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline?
The IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline (CID 80816918) is 3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline.
What is the SMILES notation for 3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline?
The canonical SMILES for 3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline is CCCNc1cccc(N2CCN(C)C(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline?
The InChIKey is HTNMKFZNGABLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-4-8-16-13-6-5-7-14(15(13)19(20)21)18-10-9-17(3)12(2)11-18/h5-7,12,16H,4,8-11H2,1-3H3.
What are the key properties of 3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline?
3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline has a molecular weight of 292.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline is sourced from PubChem (CID 80816918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).