1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine

C15H30ClNO3 — CID 104567118

IUPAC1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine
SMILESCCCCOCCOCCOCCN1CCCC1CCl
InChIInChI=1S/C15H30ClNO3/c1-2-3-8-18-10-12-20-13-11-19-9-7-17-6-4-5-15(17)14-16/h15H,2-14H2,1H3
InChIKeyOLRJBUUSJQKOIS-UHFFFAOYSA-N
MW307.86 g/mol
LogP2.54
Rot. Bonds13

About 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine

1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine (PubChem CID 104567118) has the molecular formula C15H30ClNO3 and a molecular weight of 307.86 g/mol. Its IUPAC name is 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine.

Molecular Properties

Compound Name1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine
PubChem CID104567118
Molecular FormulaC15H30ClNO3
Molecular Weight307.86 g/mol
Exact Mass307.19
IUPAC Name1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine
SMILESCCCCOCCOCCOCCN1CCCC1CCl
InChIInChI=1S/C15H30ClNO3/c1-2-3-8-18-10-12-20-13-11-19-9-7-17-6-4-5-15(17)14-16/h15H,2-14H2,1H3
InChIKeyOLRJBUUSJQKOIS-UHFFFAOYSA-N
XLogP2.54
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.86
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-butoxyethyl)pyrrolidin-2-yl]methanol
CID 62735847
2-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidine
CID 113427471
2-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
CID 112591756
1-[2-(2-chloroethoxy)ethyl]-2-propylpiperidine
CID 83061887
2-(chloromethyl)-1-(2-methoxyethyl)piperidine
CID 63386615
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]piperidine-2-carbaldehyde
CID 104566931
1-(2-chloroethyl)-2-(chloromethyl)pyrrolidine;hydrochloride
CID 21144551
N-[[1-(2-propoxyethyl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 106453472
[(2S)-1-(2-ethoxyethyl)pyrrolidin-2-yl]methanol
CID 112734321
2-(3-chloropropyl)-1-[3-(2-methoxyethoxy)propyl]pyrrolidine
CID 103413024
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111694142
1-[2-(2-chloroethoxy)ethyl]-2-methylpyrrolidine
CID 63665888

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine?
The IUPAC name of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine (CID 104567118) is 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine.
What is the SMILES notation for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine?
The canonical SMILES for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine is CCCCOCCOCCOCCN1CCCC1CCl.
What is the InChIKey of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine?
The InChIKey is OLRJBUUSJQKOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30ClNO3/c1-2-3-8-18-10-12-20-13-11-19-9-7-17-6-4-5-15(17)14-16/h15H,2-14H2,1H3.
What are the key properties of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine?
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine has a molecular weight of 307.86 g/mol, XLogP of 2.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-(chloromethyl)pyrrolidine is sourced from PubChem (CID 104567118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).