3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole

C7H13NO — CID 105427322

IUPAC3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole
SMILESCCOCC1=CCNC1
InChIInChI=1S/C7H13NO/c1-2-9-6-7-3-4-8-5-7/h3,8H,2,4-6H2,1H3
InChIKeyFAKKOCZDOFXZSF-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.55
Rot. Bonds3

About 3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole

3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole (PubChem CID 105427322) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole
PubChem CID105427322
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole
SMILESCCOCC1=CCNC1
InChIInChI=1S/C7H13NO/c1-2-9-6-7-3-4-8-5-7/h3,8H,2,4-6H2,1H3
InChIKeyFAKKOCZDOFXZSF-UHFFFAOYSA-N
XLogP0.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dihydrofuran-3-ylmethyl)propan-2-amine
CID 20806715
2,5-dihydro-1H-pyrrol-3-ylmethyl acetate
CID 54316019
2-methoxy-2,5-dihydro-1H-pyrrole
CID 58975955
2-propoxy-2,5-dihydro-1H-pyrrole
CID 67898095
N-ethyl-2-(oxetan-3-ylidene)ethanamine
CID 141356196
3-(2-methylprop-2-enoxy)-N-prop-2-enylpropan-1-amine
CID 142038525
(Z)-1-methoxy-N,2-dimethylbut-2-en-1-amine
CID 143962949
(7Z)-2,3,4,5,6,9-hexahydro-1,5-oxazonine
CID 170516761
3-(3-methylbut-2-enoxy)-N-propan-2-ylpropan-1-amine
CID 62342601
3-but-2-enoxy-N-propylpropan-1-amine
CID 76943445
N-(3-but-2-enoxypropyl)-2-methylpropan-1-amine
CID 76943461
3-but-2-enoxy-N-ethylpropan-1-amine
CID 76943741

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole?
The IUPAC name of 3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole (CID 105427322) is 3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole is CCOCC1=CCNC1.
What is the InChIKey of 3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole?
The InChIKey is FAKKOCZDOFXZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-2-9-6-7-3-4-8-5-7/h3,8H,2,4-6H2,1H3.
What are the key properties of 3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole?
3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole has a molecular weight of 127.19 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 105427322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).