2-[(3-methyl-5-nitrophenoxy)methyl]piperidine

C13H18N2O3 — CID 112649703

IUPAC2-[(3-methyl-5-nitrophenoxy)methyl]piperidine
SMILESCc1cc(OCC2CCCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-10-6-12(15(16)17)8-13(7-10)18-9-11-4-2-3-5-14-11/h6-8,11,14H,2-5,9H2,1H3
InChIKeyBCWRUWMBVAIXGC-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.42
Rot. Bonds4

About 2-[(3-methyl-5-nitrophenoxy)methyl]piperidine

2-[(3-methyl-5-nitrophenoxy)methyl]piperidine (PubChem CID 112649703) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[(3-methyl-5-nitrophenoxy)methyl]piperidine.

Molecular Properties

Compound Name2-[(3-methyl-5-nitrophenoxy)methyl]piperidine
PubChem CID112649703
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[(3-methyl-5-nitrophenoxy)methyl]piperidine
SMILESCc1cc(OCC2CCCCN2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-10-6-12(15(16)17)8-13(7-10)18-9-11-4-2-3-5-14-11/h6-8,11,14H,2-5,9H2,1H3
InChIKeyBCWRUWMBVAIXGC-UHFFFAOYSA-N
XLogP2.42
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.42
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-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
CID 80744438
2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
CID 80744324
(2R)-2-[(3,5-dimethylphenoxy)methyl]pyrrolidine
CID 59628765
(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 67804264
[2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine
CID 115981677
N-ethyl-3-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641910
3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 112649442
2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 62348467
(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 177197250
3-bromo-5-nitro-2-[[(2S)-piperidin-2-yl]methoxy]pyridine
CID 177197280
2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
CID 115500682
3-(3-methyl-5-nitrophenoxy)piperidine
CID 112649701

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-nitrophenoxy)methyl]piperidine?
The IUPAC name of 2-[(3-methyl-5-nitrophenoxy)methyl]piperidine (CID 112649703) is 2-[(3-methyl-5-nitrophenoxy)methyl]piperidine.
What is the SMILES notation for 2-[(3-methyl-5-nitrophenoxy)methyl]piperidine?
The canonical SMILES for 2-[(3-methyl-5-nitrophenoxy)methyl]piperidine is Cc1cc(OCC2CCCCN2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-methyl-5-nitrophenoxy)methyl]piperidine?
The InChIKey is BCWRUWMBVAIXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-6-12(15(16)17)8-13(7-10)18-9-11-4-2-3-5-14-11/h6-8,11,14H,2-5,9H2,1H3.
What are the key properties of 2-[(3-methyl-5-nitrophenoxy)methyl]piperidine?
2-[(3-methyl-5-nitrophenoxy)methyl]piperidine has a molecular weight of 250.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-nitrophenoxy)methyl]piperidine is sourced from PubChem (CID 112649703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).