4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile

C15H17N3O — CID 100773287

IUPAC4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile
SMILESCCCCn1c(C#N)cc(N)c1Oc1ccccc1
InChIInChI=1S/C15H17N3O/c1-2-3-9-18-12(11-16)10-14(17)15(18)19-13-7-5-4-6-8-13/h4-8,10H,2-3,9,17H2,1H3
InChIKeySKJALZJLURKNSR-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.53
Rot. Bonds5

About 4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile

4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile (PubChem CID 100773287) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile
PubChem CID100773287
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile
SMILESCCCCn1c(C#N)cc(N)c1Oc1ccccc1
InChIInChI=1S/C15H17N3O/c1-2-3-9-18-12(11-16)10-14(17)15(18)19-13-7-5-4-6-8-13/h4-8,10H,2-3,9,17H2,1H3
InChIKeySKJALZJLURKNSR-UHFFFAOYSA-N
XLogP3.53
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
CID 100773534
4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile
CID 100774825
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-(2-methoxyethyl)-5-(4-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774574
4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
CID 100774114
4-amino-1-(2-methoxyethyl)-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773744
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile
CID 100773363
4-amino-1-butyl-5-chloropyrrole-2-carbonitrile
CID 100775495
4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
4-amino-5-(2,5-dimethylphenoxy)-1-propylpyrrole-2-carbonitrile
CID 100774591
4-amino-5-(2-chlorophenoxy)-1-ethylpyrrole-2-carbonitrile
CID 100773756

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile (CID 100773287) is 4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile is CCCCn1c(C#N)cc(N)c1Oc1ccccc1.
What is the InChIKey of 4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile?
The InChIKey is SKJALZJLURKNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-2-3-9-18-12(11-16)10-14(17)15(18)19-13-7-5-4-6-8-13/h4-8,10H,2-3,9,17H2,1H3.
What are the key properties of 4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile?
4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile has a molecular weight of 255.32 g/mol, XLogP of 3.53, 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-phenoxypyrrole-2-carbonitrile is sourced from PubChem (CID 100773287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).