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

C14H21N3O3 — CID 2195581

IUPAC1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
SMILESCc1cc(OCCCN2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-12-11-13(3-4-14(12)17(18)19)20-10-2-7-16-8-5-15-6-9-16/h3-4,11,15H,2,5-10H2,1H3
InChIKeyJWTKIQMFCXUIKB-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.58
Rot. Bonds6

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

1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine (PubChem CID 2195581) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
PubChem CID2195581
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
SMILESCc1cc(OCCCN2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-12-11-13(3-4-14(12)17(18)19)20-10-2-7-16-8-5-15-6-9-16/h3-4,11,15H,2,5-10H2,1H3
InChIKeyJWTKIQMFCXUIKB-UHFFFAOYSA-N
XLogP1.58
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-nitrophenoxy)propyl]piperazine
CID 2944313
3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
CID 2935046
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
CID 43162422
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine
CID 159360431
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403
3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 56830431
1-[3-(4-ethoxy-2-methylphenyl)propyl]piperazine
CID 83936615

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine?
The IUPAC name of 1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine (CID 2195581) is 1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine.
What is the SMILES notation for 1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine?
The canonical SMILES for 1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine is Cc1cc(OCCCN2CCNCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine?
The InChIKey is JWTKIQMFCXUIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-12-11-13(3-4-14(12)17(18)19)20-10-2-7-16-8-5-15-6-9-16/h3-4,11,15H,2,5-10H2,1H3.
What are the key properties of 1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine?
1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine has a molecular weight of 279.34 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine is sourced from PubChem (CID 2195581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).