1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile

C14H21N3O — CID 131940545

IUPAC1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN(C)CC2CCOC2)cc1C#N
InChIInChI=1S/C14H21N3O/c1-3-17-10-13(6-14(17)7-15)9-16(2)8-12-4-5-18-11-12/h6,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyXUPLMKAVONBJQV-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.85
Rot. Bonds5

About 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile

1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile (PubChem CID 131940545) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile
PubChem CID131940545
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN(C)CC2CCOC2)cc1C#N
InChIInChI=1S/C14H21N3O/c1-3-17-10-13(6-14(17)7-15)9-16(2)8-12-4-5-18-11-12/h6,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyXUPLMKAVONBJQV-UHFFFAOYSA-N
XLogP1.85
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile (CID 131940545) is 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile is CCn1cc(CN(C)CC2CCOC2)cc1C#N.
What is the InChIKey of 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is XUPLMKAVONBJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-17-10-13(6-14(17)7-15)9-16(2)8-12-4-5-18-11-12/h6,10,12H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile?
1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 131940545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).