5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline

C12H18N4O2 — CID 21032416

IUPAC5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)CCN1C
InChIInChI=1S/C12H18N4O2/c1-9-8-15(6-5-14(9)2)10-3-4-12(16(17)18)11(13)7-10/h3-4,7,9H,5-6,8,13H2,1-2H3/t9-/m0/s1
InChIKeyXCMWYISAUBYZDO-VIFPVBQESA-N
MW250.30 g/mol
LogP1.32
Rot. Bonds2

About 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline

5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline (PubChem CID 21032416) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline.

Molecular Properties

Compound Name5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
PubChem CID21032416
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)CCN1C
InChIInChI=1S/C12H18N4O2/c1-9-8-15(6-5-14(9)2)10-3-4-12(16(17)18)11(13)7-10/h3-4,7,9H,5-6,8,13H2,1-2H3/t9-/m0/s1
InChIKeyXCMWYISAUBYZDO-VIFPVBQESA-N
XLogP1.32
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.32
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

4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine
CID 21032415
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7059955
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline
CID 114042508
5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline
CID 106751450
5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657
5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
CID 106751654
4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377374
1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine
CID 22055689

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline?
The IUPAC name of 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline (CID 21032416) is 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline.
What is the SMILES notation for 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline?
The canonical SMILES for 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline is C[C@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)CCN1C.
What is the InChIKey of 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline?
The InChIKey is XCMWYISAUBYZDO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9-8-15(6-5-14(9)2)10-3-4-12(16(17)18)11(13)7-10/h3-4,7,9H,5-6,8,13H2,1-2H3/t9-/m0/s1.
What are the key properties of 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline?
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline is sourced from PubChem (CID 21032416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).