3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine

C16H24N2O3 — CID 2935046

IUPAC3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
SMILESCc1cc(OCCCN2CCCC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-13-5-3-8-17(12-13)9-4-10-21-15-6-7-16(18(19)20)14(2)11-15/h6-7,11,13H,3-5,8-10,12H2,1-2H3
InChIKeyLCMHCDCFEGJVCG-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.40
Rot. Bonds6

About 3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine

3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine (PubChem CID 2935046) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine.

Molecular Properties

Compound Name3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
PubChem CID2935046
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
SMILESCc1cc(OCCCN2CCCC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-13-5-3-8-17(12-13)9-4-10-21-15-6-7-16(18(19)20)14(2)11-15/h6-7,11,13H,3-5,8-10,12H2,1-2H3
InChIKeyLCMHCDCFEGJVCG-UHFFFAOYSA-N
XLogP3.40
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
1-[3-(3-methoxy-4-nitrophenoxy)propyl]-3-methylpyrrolidine
CID 146453469
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
CID 2195581
(3R)-3-methyl-1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
CID 893227
1-[3-(4-chloro-3-ethylphenoxy)propyl]-3-methylpiperidine
CID 2935991
3-methyl-2-[2-methyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridine
CID 141127125
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
1-[3-(3,4-dimethylphenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681284
4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 23150293

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine?
The IUPAC name of 3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine (CID 2935046) is 3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine.
What is the SMILES notation for 3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine?
The canonical SMILES for 3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine is Cc1cc(OCCCN2CCCC(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine?
The InChIKey is LCMHCDCFEGJVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-13-5-3-8-17(12-13)9-4-10-21-15-6-7-16(18(19)20)14(2)11-15/h6-7,11,13H,3-5,8-10,12H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine?
3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine has a molecular weight of 292.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine is sourced from PubChem (CID 2935046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).