4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile

C13H21N3O — CID 133168442

IUPAC4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
SMILESCCC(C)n1c(C#N)cc(N)c1OC(C)(C)C
InChIInChI=1S/C13H21N3O/c1-6-9(2)16-10(8-14)7-11(15)12(16)17-13(3,4)5/h7,9H,6,15H2,1-5H3
InChIKeyPHFZHZXDFQWDGF-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.09
Rot. Bonds3

About 4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile

4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile (PubChem CID 133168442) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
PubChem CID133168442
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
SMILESCCC(C)n1c(C#N)cc(N)c1OC(C)(C)C
InChIInChI=1S/C13H21N3O/c1-6-9(2)16-10(8-14)7-11(15)12(16)17-13(3,4)5/h7,9H,6,15H2,1-5H3
InChIKeyPHFZHZXDFQWDGF-UHFFFAOYSA-N
XLogP3.09
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772757
methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate
CID 133168503
4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-amino-1-propan-2-yl-5-propan-2-yloxypyrrole-2-carbonitrile
CID 100772555
4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile
CID 133168334
4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772722
4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile
CID 125062339
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772713
4-amino-5-(2-methoxyphenoxy)-1-propan-2-ylpyrrole-2-carbonitrile
CID 100774221
4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile
CID 100771845
4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 100773151

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile (CID 133168442) is 4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile is CCC(C)n1c(C#N)cc(N)c1OC(C)(C)C.
What is the InChIKey of 4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The InChIKey is PHFZHZXDFQWDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-6-9(2)16-10(8-14)7-11(15)12(16)17-13(3,4)5/h7,9H,6,15H2,1-5H3.
What are the key properties of 4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile is sourced from PubChem (CID 133168442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).