3-(2-heptoxyethyl)pyrrolidine

C13H27NO — CID 114795978

IUPAC3-(2-heptoxyethyl)pyrrolidine
SMILESCCCCCCCOCCC1CCNC1
InChIInChI=1S/C13H27NO/c1-2-3-4-5-6-10-15-11-8-13-7-9-14-12-13/h13-14H,2-12H2,1H3
InChIKeyXDKVEVXOABKSFT-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.97
Rot. Bonds9

About 3-(2-heptoxyethyl)pyrrolidine

3-(2-heptoxyethyl)pyrrolidine (PubChem CID 114795978) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3-(2-heptoxyethyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-heptoxyethyl)pyrrolidine
PubChem CID114795978
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3-(2-heptoxyethyl)pyrrolidine
SMILESCCCCCCCOCCC1CCNC1
InChIInChI=1S/C13H27NO/c1-2-3-4-5-6-10-15-11-8-13-7-9-14-12-13/h13-14H,2-12H2,1H3
InChIKeyXDKVEVXOABKSFT-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-propoxyethyl)pyrrolidine
CID 114796170
3-[2-(2-butoxyethoxy)ethyl]piperidine
CID 62357528
(3S)-3-pentylpyrrolidine
CID 10261191
3-(pentoxymethyl)pyrrolidine;hydrochloride
CID 53409474
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane
CID 104680798
(3R)-3-[2-(2-methoxyethoxy)ethyl]pyrrolidine
CID 86324088
3-[2-(2-ethylsulfanylethoxy)ethyl]pyrrolidine
CID 114796226
(3S)-3-(2-hexylsulfanylethyl)pyrrolidine
CID 144571572
3-[2-(2-propoxyethoxy)ethyl]piperidine;hydrochloride
CID 56830022
methyl 4-(2-pyrrolidin-3-ylethoxy)butanoate
CID 106940991
(3S)-3-heptylpiperidine
CID 155456188
(3S)-3-(2-propoxyethoxymethyl)pyrrolidine
CID 86320893

Frequently Asked Questions

What is the IUPAC name of 3-(2-heptoxyethyl)pyrrolidine?
The IUPAC name of 3-(2-heptoxyethyl)pyrrolidine (CID 114795978) is 3-(2-heptoxyethyl)pyrrolidine.
What is the SMILES notation for 3-(2-heptoxyethyl)pyrrolidine?
The canonical SMILES for 3-(2-heptoxyethyl)pyrrolidine is CCCCCCCOCCC1CCNC1.
What is the InChIKey of 3-(2-heptoxyethyl)pyrrolidine?
The InChIKey is XDKVEVXOABKSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-2-3-4-5-6-10-15-11-8-13-7-9-14-12-13/h13-14H,2-12H2,1H3.
What are the key properties of 3-(2-heptoxyethyl)pyrrolidine?
3-(2-heptoxyethyl)pyrrolidine has a molecular weight of 213.36 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-heptoxyethyl)pyrrolidine is sourced from PubChem (CID 114795978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).