1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol

C18H29N3O4 — CID 158202191

IUPAC1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
SMILESO=[N+]([O-])c1ccc(OCCN2CCCC2)cc1.OCCN1CCCC1
InChIInChI=1S/C12H16N2O3.C6H13NO/c15-14(16)11-3-5-12(6-4-11)17-10-9-13-7-1-2-8-13;8-6-5-7-3-1-2-4-7/h3-6H,1-2,7-10H2;8H,1-6H2
InChIKeyGBBNXRVNHKYSPH-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.14
Rot. Bonds7

About 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol

1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol (PubChem CID 158202191) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol.

Molecular Properties

Compound Name1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
PubChem CID158202191
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
SMILESO=[N+]([O-])c1ccc(OCCN2CCCC2)cc1.OCCN1CCCC1
InChIInChI=1S/C12H16N2O3.C6H13NO/c15-14(16)11-3-5-12(6-4-11)17-10-9-13-7-1-2-8-13;8-6-5-7-3-1-2-4-7/h3-6H,1-2,7-10H2;8H,1-6H2
InChIKeyGBBNXRVNHKYSPH-UHFFFAOYSA-N
XLogP2.14
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 159007183
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056
2-[4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 110888313
[5-nitro-2-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 43472931
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
CID 46203824
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
CID 87674533
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
N-[2-(4-nitrophenoxy)ethyl]piperidin-1-amine
CID 83014373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol?
The IUPAC name of 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol (CID 158202191) is 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol.
What is the SMILES notation for 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol?
The canonical SMILES for 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol is O=[N+]([O-])c1ccc(OCCN2CCCC2)cc1.OCCN1CCCC1.
What is the InChIKey of 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol?
The InChIKey is GBBNXRVNHKYSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.C6H13NO/c15-14(16)11-3-5-12(6-4-11)17-10-9-13-7-1-2-8-13;8-6-5-7-3-1-2-4-7/h3-6H,1-2,7-10H2;8H,1-6H2.
What are the key properties of 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol?
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol has a molecular weight of 351.45 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 158202191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).