2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline

C19H23N3O4 — CID 54174237

IUPAC2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline
SMILESNc1cc(Oc2ccc(OCCC3CCCCN3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4/c20-18-13-17(8-9-19(18)22(23)24)26-16-6-4-15(5-7-16)25-12-10-14-3-1-2-11-21-14/h4-9,13-14,21H,1-3,10-12,20H2
InChIKeyOXDAURKLKJSDFM-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.88
Rot. Bonds7

About 2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline

2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline (PubChem CID 54174237) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline.

Molecular Properties

Compound Name2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline
PubChem CID54174237
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline
SMILESNc1cc(Oc2ccc(OCCC3CCCCN3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4/c20-18-13-17(8-9-19(18)22(23)24)26-16-6-4-15(5-7-16)25-12-10-14-3-1-2-11-21-14/h4-9,13-14,21H,1-3,10-12,20H2
InChIKeyOXDAURKLKJSDFM-UHFFFAOYSA-N
XLogP3.88
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2-morpholin-2-ylethoxy)phenoxy]-2-nitroaniline
CID 21451606
2-[2-(3-nitrophenoxy)ethyl]piperidine;hydrochloride
CID 56830416
(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
CID 86321509
2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine
CID 62478362
(2R)-2-[2-(4-ethoxyphenoxy)ethyl]piperidine
CID 28749865
4-(2-piperidin-2-ylethoxy)benzamide
CID 43150005
4-[2-[(2R)-piperidin-2-yl]ethoxy]benzonitrile
CID 21309815
2-[2-(4-cyclohexyloxyphenoxy)ethyl]piperidine
CID 54293504
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
(2S)-2-[2-(4-phenylphenoxy)ethyl]piperidine
CID 28749943
2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
CID 115500682
2-[2-(2-fluoro-5-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 107260643

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline?
The IUPAC name of 2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline (CID 54174237) is 2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline.
What is the SMILES notation for 2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline?
The canonical SMILES for 2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline is Nc1cc(Oc2ccc(OCCC3CCCCN3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline?
The InChIKey is OXDAURKLKJSDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c20-18-13-17(8-9-19(18)22(23)24)26-16-6-4-15(5-7-16)25-12-10-14-3-1-2-11-21-14/h4-9,13-14,21H,1-3,10-12,20H2.
What are the key properties of 2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline?
2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline has a molecular weight of 357.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline is sourced from PubChem (CID 54174237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).