5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride

C16H25ClN4O3 — CID 2947753

IUPAC5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-18-6-8-19(9-7-18)13-4-5-16(20(21)22)15(11-13)17-12-14-3-2-10-23-14;/h4-5,11,14,17H,2-3,6-10,12H2,1H3;1H
InChIKeyOEGQOTAFIPEVKP-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.36
Rot. Bonds5

About 5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride

5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride (PubChem CID 2947753) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride
PubChem CID2947753
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Name5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-18-6-8-19(9-7-18)13-4-5-16(20(21)22)15(11-13)17-12-14-3-2-10-23-14;/h4-5,11,14,17H,2-3,6-10,12H2,1H3;1H
InChIKeyOEGQOTAFIPEVKP-UHFFFAOYSA-N
XLogP2.36
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride (CID 2947753) is 5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride is CN1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1.Cl.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride?
The InChIKey is OEGQOTAFIPEVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.ClH/c1-18-6-8-19(9-7-18)13-4-5-16(20(21)22)15(11-13)17-12-14-3-2-10-23-14;/h4-5,11,14,17H,2-3,6-10,12H2,1H3;1H.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride?
5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2-nitro-N-(oxolan-2-ylmethyl)aniline;hydrochloride is sourced from PubChem (CID 2947753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).