ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine

C16H26N2O3 — CID 142047773

IUPACethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
SMILESCC.Cc1cc(OCCCN2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3.C2H6/c1-12-11-13(5-6-14(12)16(17)18)19-10-4-9-15-7-2-3-8-15;1-2/h5-6,11H,2-4,7-10H2,1H3;1-2H3
InChIKeyYYTOQUPXBXIRNY-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.79
Rot. Bonds6

About ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine

ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine (PubChem CID 142047773) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Nameethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
PubChem CID142047773
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nameethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
SMILESCC.Cc1cc(OCCCN2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3.C2H6/c1-12-11-13(5-6-14(12)16(17)18)19-10-4-9-15-7-2-3-8-15;1-2/h5-6,11H,2-4,7-10H2,1H3;1-2H3
InChIKeyYYTOQUPXBXIRNY-UHFFFAOYSA-N
XLogP3.79
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.79
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

1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
CID 2195581
3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
CID 2935046
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine
CID 174719912
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine?
The IUPAC name of ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine (CID 142047773) is ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine.
What is the SMILES notation for ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine?
The canonical SMILES for ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine is CC.Cc1cc(OCCCN2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine?
The InChIKey is YYTOQUPXBXIRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.C2H6/c1-12-11-13(5-6-14(12)16(17)18)19-10-4-9-15-7-2-3-8-15;1-2/h5-6,11H,2-4,7-10H2,1H3;1-2H3.
What are the key properties of ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine?
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine has a molecular weight of 294.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 142047773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).