1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine

C13H21N5O2 — CID 106749826

IUPAC1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine
SMILESCN(CCN1CCNCC1)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H21N5O2/c1-16(8-9-17-6-4-15-5-7-17)11-2-3-13(18(19)20)12(14)10-11/h2-3,10,15H,4-9,14H2,1H3
InChIKeyCKNLCEXFSRSXGP-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.52
Rot. Bonds5

About 1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine

1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine (PubChem CID 106749826) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine
PubChem CID106749826
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine
SMILESCN(CCN1CCNCC1)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H21N5O2/c1-16(8-9-17-6-4-15-5-7-17)11-2-3-13(18(19)20)12(14)10-11/h2-3,10,15H,4-9,14H2,1H3
InChIKeyCKNLCEXFSRSXGP-UHFFFAOYSA-N
XLogP0.52
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N,5-dimethyl-3-nitro-N-(2-piperazin-1-ylethyl)pyridin-2-amine
CID 66278748
N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 133401118
1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
N-methyl-5-nitro-N-(2-piperazin-1-ylethyl)pyridin-2-amine
CID 63266171
3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline
CID 115230323
1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine
CID 106751455
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751500
2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone
CID 61018161
N-methyl-N-(2-morpholin-4-ylethyl)-3-nitroaniline
CID 173013317
1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751569
1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
CID 2195581
4-fluoro-N-methyl-N-(4-piperazin-1-ylbutyl)aniline
CID 115240347

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine (CID 106749826) is 1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine is CN(CCN1CCNCC1)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine?
The InChIKey is CKNLCEXFSRSXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-16(8-9-17-6-4-15-5-7-17)11-2-3-13(18(19)20)12(14)10-11/h2-3,10,15H,4-9,14H2,1H3.
What are the key properties of 1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine?
1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine has a molecular weight of 279.34 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine is sourced from PubChem (CID 106749826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).