2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline

C12H18N4O2 — CID 171982408

IUPAC2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2N)CC(C)N1
InChIInChI=1S/C12H18N4O2/c1-8-6-15(7-9(2)14-8)12-4-3-10(16(17)18)5-11(12)13/h3-5,8-9,14H,6-7,13H2,1-2H3
InChIKeyPVVMAZPMOFXXOE-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.36
Rot. Bonds2

About 2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline

2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline (PubChem CID 171982408) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
PubChem CID171982408
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2N)CC(C)N1
InChIInChI=1S/C12H18N4O2/c1-8-6-15(7-9(2)14-8)12-4-3-10(16(17)18)5-11(12)13/h3-5,8-9,14H,6-7,13H2,1-2H3
InChIKeyPVVMAZPMOFXXOE-UHFFFAOYSA-N
XLogP1.36
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
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

5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393248
2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline
CID 114236661
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55080250
tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
CID 174586622
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221
2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline
CID 62506629
4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one
CID 63595630
(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
CID 7059973
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole
CID 162715701

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline?
The IUPAC name of 2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline (CID 171982408) is 2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline.
What is the SMILES notation for 2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline?
The canonical SMILES for 2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline is CC1CN(c2ccc([N+](=O)[O-])cc2N)CC(C)N1.
What is the InChIKey of 2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline?
The InChIKey is PVVMAZPMOFXXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8-6-15(7-9(2)14-8)12-4-3-10(16(17)18)5-11(12)13/h3-5,8-9,14H,6-7,13H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline?
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline is sourced from PubChem (CID 171982408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).