(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine

C14H20N2O3 — CID 86321509

IUPAC(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
SMILESCc1ccc(OCC[C@@H]2CCCCN2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-11-5-6-14(13(10-11)16(17)18)19-9-7-12-4-2-3-8-15-12/h5-6,10,12,15H,2-4,7-9H2,1H3/t12-/m0/s1
InChIKeyYXGZHJLPIJMDET-LBPRGKRZSA-N
MW264.32 g/mol
LogP2.81
Rot. Bonds5

About (2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine

(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine (PubChem CID 86321509) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine.

Molecular Properties

Compound Name(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
PubChem CID86321509
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
SMILESCc1ccc(OCC[C@@H]2CCCCN2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-11-5-6-14(13(10-11)16(17)18)19-9-7-12-4-2-3-8-15-12/h5-6,10,12,15H,2-4,7-9H2,1H3/t12-/m0/s1
InChIKeyYXGZHJLPIJMDET-LBPRGKRZSA-N
XLogP2.81
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2-fluoro-5-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 107260643
(2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine
CID 86320918
(2S)-2-[2-(2,5-dimethylphenoxy)ethyl]piperidine
CID 28749787
2-[2-(2-chloro-5-nitrophenoxy)ethyl]piperidine
CID 63991171
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine
CID 63181099
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
2-[2-[2-(2,5-dimethylphenoxy)ethoxy]ethyl]piperidine
CID 82354042
2-[3-(2-fluoro-5-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 114416735
2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline
CID 54174237
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
2-[2-(3-nitrophenoxy)ethyl]piperidine;hydrochloride
CID 56830416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine?
The IUPAC name of (2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine (CID 86321509) is (2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine.
What is the SMILES notation for (2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine?
The canonical SMILES for (2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine is Cc1ccc(OCC[C@@H]2CCCCN2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine?
The InChIKey is YXGZHJLPIJMDET-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11-5-6-14(13(10-11)16(17)18)19-9-7-12-4-2-3-8-15-12/h5-6,10,12,15H,2-4,7-9H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine?
(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine has a molecular weight of 264.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine is sourced from PubChem (CID 86321509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).