N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline

C13H20N4O2 — CID 63897830

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline
SMILESCN1CCN(C)C(CNc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H20N4O2/c1-15-7-8-16(2)13(10-15)9-14-11-3-5-12(6-4-11)17(18)19/h3-6,13-14H,7-10H2,1-2H3
InChIKeyUFCHWXONBMROHB-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.25
Rot. Bonds4

About N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline

N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline (PubChem CID 63897830) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline
PubChem CID63897830
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline
SMILESCN1CCN(C)C(CNc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H20N4O2/c1-15-7-8-16(2)13(10-15)9-14-11-3-5-12(6-4-11)17(18)19/h3-6,13-14H,7-10H2,1-2H3
InChIKeyUFCHWXONBMROHB-UHFFFAOYSA-N
XLogP1.25
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.25
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-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
CID 115981375
N-[(1,4-dimethylpiperazin-2-yl)methyl]-6-nitropyridin-3-amine
CID 63897277
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline
CID 63897640
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline
CID 63899170
5-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridine-2,5-diamine
CID 63897051
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 63896548
4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
CID 63898789
N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline
CID 59919167
N-[(1,4-dimethylpiperazin-2-yl)methyl]naphthalen-2-amine
CID 63897643
6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 63896770
methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate
CID 63899023
3-[(1,4-dimethylpiperazin-2-yl)methylamino]cyclopent-2-en-1-one
CID 104788526

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline (CID 63897830) is N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline is CN1CCN(C)C(CNc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline?
The InChIKey is UFCHWXONBMROHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-15-7-8-16(2)13(10-15)9-14-11-3-5-12(6-4-11)17(18)19/h3-6,13-14H,7-10H2,1-2H3.
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline?
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline has a molecular weight of 264.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 63897830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).