1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline

C22H32N6O2 — CID 69123468

IUPAC1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C11H15N3O2.C11H17N3/c1-12-6-8-13(9-7-12)10-2-4-11(5-3-10)14(15)16;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h2-5H,6-9H2,1H3;2-5H,6-9,12H2,1H3
InChIKeyJFHOMYWZHHKOHQ-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.37
Rot. Bonds3

About 1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline

1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline (PubChem CID 69123468) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
PubChem CID69123468
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C11H15N3O2.C11H17N3/c1-12-6-8-13(9-7-12)10-2-4-11(5-3-10)14(15)16;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h2-5H,6-9H2,1H3;2-5H,6-9,12H2,1H3
InChIKeyJFHOMYWZHHKOHQ-UHFFFAOYSA-N
XLogP2.37
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', '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

(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 159183321
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
methanamine;4-nitroaniline
CID 22708932
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline
CID 162068266
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
1-(4-nitrophenyl)-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine;4-(4-pyridin-2-ylpiperazin-1-yl)aniline
CID 163650387

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline (CID 69123468) is 1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline is CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is JFHOMYWZHHKOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.C11H17N3/c1-12-6-8-13(9-7-12)10-2-4-11(5-3-10)14(15)16;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h2-5H,6-9H2,1H3;2-5H,6-9,12H2,1H3.
What are the key properties of 1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline?
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 412.54 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 69123468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).