2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine

C15H22N2O3 — CID 63181099

IUPAC2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCCCC1CCCN1
InChIInChI=1S/C15H22N2O3/c1-11-10-15(12(2)9-14(11)17(18)19)20-8-4-6-13-5-3-7-16-13/h9-10,13,16H,3-8H2,1-2H3
InChIKeyFFDDNDIXHJEHEV-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.12
Rot. Bonds6

About 2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine

2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine (PubChem CID 63181099) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine
PubChem CID63181099
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCCCC1CCCN1
InChIInChI=1S/C15H22N2O3/c1-11-10-15(12(2)9-14(11)17(18)19)20-8-4-6-13-5-3-7-16-13/h9-10,13,16H,3-8H2,1-2H3
InChIKeyFFDDNDIXHJEHEV-UHFFFAOYSA-N
XLogP3.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

2-[3-(2-fluoro-5-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 114416735
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615
(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
CID 86321509
2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine
CID 62478362
4-methyl-3-(3-pyrrolidin-2-ylpropoxy)benzonitrile
CID 107658250
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
2-[2-(2-fluoro-5-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 107260643
3-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethyl]piperidine
CID 114416727
N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106606992
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine?
The IUPAC name of 2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine (CID 63181099) is 2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine.
What is the SMILES notation for 2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine?
The canonical SMILES for 2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine is Cc1cc([N+](=O)[O-])c(C)cc1OCCCC1CCCN1.
What is the InChIKey of 2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine?
The InChIKey is FFDDNDIXHJEHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-10-15(12(2)9-14(11)17(18)19)20-8-4-6-13-5-3-7-16-13/h9-10,13,16H,3-8H2,1-2H3.
What are the key properties of 2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine?
2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine has a molecular weight of 278.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 63181099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).