4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile

C13H21N3O2 — CID 100773151

IUPAC4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
SMILESCCn1c(C#N)cc(N)c1OCCC(C)(C)OC
InChIInChI=1S/C13H21N3O2/c1-5-16-10(9-14)8-11(15)12(16)18-7-6-13(2,3)17-4/h8H,5-7,15H2,1-4H3
InChIKeyOTMYXTUKIUGUDG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.16
Rot. Bonds6

About 4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile

4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile (PubChem CID 100773151) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
PubChem CID100773151
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
SMILESCCn1c(C#N)cc(N)c1OCCC(C)(C)OC
InChIInChI=1S/C13H21N3O2/c1-5-16-10(9-14)8-11(15)12(16)18-7-6-13(2,3)17-4/h8H,5-7,15H2,1-4H3
InChIKeyOTMYXTUKIUGUDG-UHFFFAOYSA-N
XLogP2.16
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 133168473
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 100773241
4-amino-5-(2-ethoxyethoxy)-1-propylpyrrole-2-carbonitrile
CID 100772841
4-amino-5-(2-methoxyethoxy)-1-prop-2-enylpyrrole-2-carbonitrile
CID 100772772
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772757
4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
CID 106665624
2-ethoxy-4-(3-methoxy-3-methylbutoxy)aniline
CID 106664929
4-(3-methoxy-3-methylbutoxy)-3,5-dimethylaniline
CID 103032538
6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide
CID 150003740
4-amino-5-(1-methoxypropan-2-yloxy)-1-pentylpyrrole-2-carbonitrile
CID 133168457

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile (CID 100773151) is 4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile is CCn1c(C#N)cc(N)c1OCCC(C)(C)OC.
What is the InChIKey of 4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
The InChIKey is OTMYXTUKIUGUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-16-10(9-14)8-11(15)12(16)18-7-6-13(2,3)17-4/h8H,5-7,15H2,1-4H3.
What are the key properties of 4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile is sourced from PubChem (CID 100773151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).