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

C15H25N3O2 — CID 133168473

IUPAC4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
SMILESCCC(C)n1c(C#N)cc(N)c1OCCC(C)(C)OC
InChIInChI=1S/C15H25N3O2/c1-6-11(2)18-12(10-16)9-13(17)14(18)20-8-7-15(3,4)19-5/h9,11H,6-8,17H2,1-5H3
InChIKeyLZQFGMHYZNFUSC-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.11
Rot. Bonds7

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

4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile (PubChem CID 133168473) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
PubChem CID133168473
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
SMILESCCC(C)n1c(C#N)cc(N)c1OCCC(C)(C)OC
InChIInChI=1S/C15H25N3O2/c1-6-11(2)18-12(10-16)9-13(17)14(18)20-8-7-15(3,4)19-5/h9,11H,6-8,17H2,1-5H3
InChIKeyLZQFGMHYZNFUSC-UHFFFAOYSA-N
XLogP3.11
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772757
4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 100773151
4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 133168442
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 100773241
methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate
CID 133168503
4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile
CID 133168334
4-amino-1-propan-2-yl-5-propan-2-yloxypyrrole-2-carbonitrile
CID 100772555
4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile
CID 125062339
4-amino-5-(2-methoxyphenoxy)-1-propan-2-ylpyrrole-2-carbonitrile
CID 100774221
2-ethoxy-4-(3-methoxy-3-methylbutoxy)aniline
CID 106664929
4-(3-methoxy-3-methylbutoxy)-2-methyl-5-propan-2-ylaniline
CID 103032541
4-amino-5-(2-ethoxyethoxy)-1-propylpyrrole-2-carbonitrile
CID 100772841

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile (CID 133168473) is 4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile is CCC(C)n1c(C#N)cc(N)c1OCCC(C)(C)OC.
What is the InChIKey of 4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
The InChIKey is LZQFGMHYZNFUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-6-11(2)18-12(10-16)9-13(17)14(18)20-8-7-15(3,4)19-5/h9,11H,6-8,17H2,1-5H3.
What are the key properties of 4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile?
4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile has a molecular weight of 279.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile is sourced from PubChem (CID 133168473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).