4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile

C16H19N3O — CID 100773534

IUPAC4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
SMILESCCCCn1c(C#N)cc(N)c1Oc1cccc(C)c1
InChIInChI=1S/C16H19N3O/c1-3-4-8-19-13(11-17)10-15(18)16(19)20-14-7-5-6-12(2)9-14/h5-7,9-10H,3-4,8,18H2,1-2H3
InChIKeyFPIMAHRISPQVHS-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.84
Rot. Bonds5

About 4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile

4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile (PubChem CID 100773534) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
PubChem CID100773534
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
SMILESCCCCn1c(C#N)cc(N)c1Oc1cccc(C)c1
InChIInChI=1S/C16H19N3O/c1-3-4-8-19-13(11-17)10-15(18)16(19)20-14-7-5-6-12(2)9-14/h5-7,9-10H,3-4,8,18H2,1-2H3
InChIKeyFPIMAHRISPQVHS-UHFFFAOYSA-N
XLogP3.84
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile
CID 100773287
4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile
CID 100774825
4-amino-1-(2-methoxyethyl)-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773744
4-amino-5-(2-chlorophenoxy)-1-propylpyrrole-2-carbonitrile
CID 100773761
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-1-butyl-5-chloropyrrole-2-carbonitrile
CID 100775495
4-amino-1-(2-methoxyethyl)-5-(4-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774574
4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
CID 100774114
4-amino-5-(3-methoxyphenoxy)-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100774435
4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774427
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774423

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile (CID 100773534) is 4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile is CCCCn1c(C#N)cc(N)c1Oc1cccc(C)c1.
What is the InChIKey of 4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile?
The InChIKey is FPIMAHRISPQVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-3-4-8-19-13(11-17)10-15(18)16(19)20-14-7-5-6-12(2)9-14/h5-7,9-10H,3-4,8,18H2,1-2H3.
What are the key properties of 4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile?
4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile is sourced from PubChem (CID 100773534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).