5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile

C18H23N3 — CID 10707981

IUPAC5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile
SMILESCC(C)n1c(C#N)cc(-c2ccccc2)c1NC(C)(C)C
InChIInChI=1S/C18H23N3/c1-13(2)21-15(12-19)11-16(14-9-7-6-8-10-14)17(21)20-18(3,4)5/h6-11,13,20H,1-5H3
InChIKeyCBAMZNRIMSIPJK-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.82
Rot. Bonds3

About 5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile

5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile (PubChem CID 10707981) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile
PubChem CID10707981
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile
SMILESCC(C)n1c(C#N)cc(-c2ccccc2)c1NC(C)(C)C
InChIInChI=1S/C18H23N3/c1-13(2)21-15(12-19)11-16(14-9-7-6-8-10-14)17(21)20-18(3,4)5/h6-11,13,20H,1-5H3
InChIKeyCBAMZNRIMSIPJK-UHFFFAOYSA-N
XLogP4.82
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile?
The IUPAC name of 5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile (CID 10707981) is 5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile is CC(C)n1c(C#N)cc(-c2ccccc2)c1NC(C)(C)C.
What is the InChIKey of 5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile?
The InChIKey is CBAMZNRIMSIPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-13(2)21-15(12-19)11-16(14-9-7-6-8-10-14)17(21)20-18(3,4)5/h6-11,13,20H,1-5H3.
What are the key properties of 5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile?
5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile has a molecular weight of 281.40 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile is sourced from PubChem (CID 10707981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).