2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine

C13H20N4O2 — CID 82042594

IUPAC2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine
SMILESCN1CCN(C(CN)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H20N4O2/c1-15-6-8-16(9-7-15)13(10-14)11-2-4-12(5-3-11)17(18)19/h2-5,13H,6-10,14H2,1H3
InChIKeyYGMLBDFJUBJWMX-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.84
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine

2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine (PubChem CID 82042594) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine
PubChem CID82042594
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine
SMILESCN1CCN(C(CN)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H20N4O2/c1-15-6-8-16(9-7-15)13(10-14)11-2-4-12(5-3-11)17(18)19/h2-5,13H,6-10,14H2,1H3
InChIKeyYGMLBDFJUBJWMX-UHFFFAOYSA-N
XLogP0.84
TPSA75.64 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 ≤ 50.84
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

2-morpholin-4-yl-2-(4-nitrophenyl)ethanamine
CID 82041960
2-(3,5-dimethylpiperidin-1-yl)-2-(4-nitrophenyl)ethanamine
CID 82043412
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide
CID 7497193
2-(4-ethylpiperazin-1-yl)-2-(3-nitrophenyl)ethanamine
CID 82043498
2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine
CID 43131514
(2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one
CID 894794
2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 162683126
2-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 65021681
2-(4-methyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanamine
CID 43209319
1-[(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine
CID 171303278
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171302315

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine (CID 82042594) is 2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine is CN1CCN(C(CN)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine?
The InChIKey is YGMLBDFJUBJWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-15-6-8-16(9-7-15)13(10-14)11-2-4-12(5-3-11)17(18)19/h2-5,13H,6-10,14H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine?
2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine has a molecular weight of 264.33 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 82042594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).