N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline

C15H24N4O2 — CID 63633903

IUPACN-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
SMILESCNc1ccc(CN2CCN(C)C(C)(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O2/c1-15(2)11-18(8-7-17(15)4)10-12-5-6-13(16-3)14(9-12)19(20)21/h5-6,9,16H,7-8,10-11H2,1-4H3
InChIKeyWFSLFJXBCOBBLH-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.16
Rot. Bonds4

About N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline

N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline (PubChem CID 63633903) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
PubChem CID63633903
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC NameN-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
SMILESCNc1ccc(CN2CCN(C)C(C)(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O2/c1-15(2)11-18(8-7-17(15)4)10-12-5-6-13(16-3)14(9-12)19(20)21/h5-6,9,16H,7-8,10-11H2,1-4H3
InChIKeyWFSLFJXBCOBBLH-UHFFFAOYSA-N
XLogP2.16
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.16
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

N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 84593954
4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 166400942
1-methyl-3-[[4-(methylamino)-3-nitrophenyl]methyl]imidazolidin-2-one
CID 62492393
N,N,4-trimethyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-3-amine
CID 81464111
1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
CID 103881493
3-methyl-1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103358292
4-methyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidine-2,6-dione
CID 79497407
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
2-[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]ethanol
CID 62184446
[4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 63633908

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The IUPAC name of N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline (CID 63633903) is N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline is CNc1ccc(CN2CCN(C)C(C)(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The InChIKey is WFSLFJXBCOBBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-15(2)11-18(8-7-17(15)4)10-12-5-6-13(16-3)14(9-12)19(20)21/h5-6,9,16H,7-8,10-11H2,1-4H3.
What are the key properties of N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline has a molecular weight of 292.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 63633903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).