1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine

C15H22N2O3 — CID 2299903

IUPAC1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
SMILESCc1cc(OCCCCN2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-13-12-14(6-7-15(13)17(18)19)20-11-5-4-10-16-8-2-3-9-16/h6-7,12H,2-5,8-11H2,1H3
InChIKeyGQBOWBAYHYWPQE-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.16
Rot. Bonds7

About 1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine

1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine (PubChem CID 2299903) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
PubChem CID2299903
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
SMILESCc1cc(OCCCCN2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-13-12-14(6-7-15(13)17(18)19)20-11-5-4-10-16-8-2-3-9-16/h6-7,12H,2-5,8-11H2,1H3
InChIKeyGQBOWBAYHYWPQE-UHFFFAOYSA-N
XLogP3.16
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.16
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-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
CID 2195581
3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
CID 2935046
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 27846448

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine?
The IUPAC name of 1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine (CID 2299903) is 1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine.
What is the SMILES notation for 1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine?
The canonical SMILES for 1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine is Cc1cc(OCCCCN2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine?
The InChIKey is GQBOWBAYHYWPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-13-12-14(6-7-15(13)17(18)19)20-11-5-4-10-16-8-2-3-9-16/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of 1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine?
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine has a molecular weight of 278.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine is sourced from PubChem (CID 2299903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).