2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline

C15H22N4O3 — CID 7111564

IUPAC2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NC[C@@H]1CCCO1
InChIInChI=1S/C15H22N4O3/c20-19(21)15-4-3-12(18-7-5-16-6-8-18)10-14(15)17-11-13-2-1-9-22-13/h3-4,10,13,16-17H,1-2,5-9,11H2/t13-/m0/s1
InChIKeyNBQUAKXLTFLOAI-ZDUSSCGKSA-N
MW306.37 g/mol
LogP1.60
Rot. Bonds5

About 2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline

2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline (PubChem CID 7111564) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline.

Molecular Properties

Compound Name2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline
PubChem CID7111564
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NC[C@@H]1CCCO1
InChIInChI=1S/C15H22N4O3/c20-19(21)15-4-3-12(18-7-5-16-6-8-18)10-14(15)17-11-13-2-1-9-22-13/h3-4,10,13,16-17H,1-2,5-9,11H2/t13-/m0/s1
InChIKeyNBQUAKXLTFLOAI-ZDUSSCGKSA-N
XLogP1.60
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
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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Related Compounds

5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 40785086
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
CID 2870667
N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 68758984
2-methyl-N-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 82834994
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
CID 67147376
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
5-nitro-N-(oxolan-2-ylmethyl)-2,3-dihydro-1H-indol-4-amine
CID 133498252

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline?
The IUPAC name of 2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline (CID 7111564) is 2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline.
What is the SMILES notation for 2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline?
The canonical SMILES for 2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline is O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC[C@@H]1CCCO1.
What is the InChIKey of 2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline?
The InChIKey is NBQUAKXLTFLOAI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-19(21)15-4-3-12(18-7-5-16-6-8-18)10-14(15)17-11-13-2-1-9-22-13/h3-4,10,13,16-17H,1-2,5-9,11H2/t13-/m0/s1.
What are the key properties of 2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline?
2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline has a molecular weight of 306.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline is sourced from PubChem (CID 7111564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).