N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline

C13H20N4O2 — CID 2974347

IUPACN-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O2/c1-3-14-12-10-11(4-5-13(12)17(18)19)16-8-6-15(2)7-9-16/h4-5,10,14H,3,6-9H2,1-2H3
InChIKeyYXOVQJWQCRKDNS-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.78
Rot. Bonds4

About N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline

N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline (PubChem CID 2974347) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
PubChem CID2974347
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC NameN-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O2/c1-3-14-12-10-11(4-5-13(12)17(18)19)16-8-6-15(2)7-9-16/h4-5,10,14H,3,6-9H2,1-2H3
InChIKeyYXOVQJWQCRKDNS-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline (CID 2974347) is N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline is CCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is YXOVQJWQCRKDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-3-14-12-10-11(4-5-13(12)17(18)19)16-8-6-15(2)7-9-16/h4-5,10,14H,3,6-9H2,1-2H3.
What are the key properties of N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 264.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 2974347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).