4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile

C19H25N3O — CID 100774919

IUPAC4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile
SMILESCc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1CC(C)C
InChIInChI=1S/C19H25N3O/c1-12(2)11-22-16(10-20)9-17(21)19(22)23-18-8-15(13(3)4)7-6-14(18)5/h6-9,12-13H,11,21H2,1-5H3
InChIKeySFCFOVQXNSDXAW-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.82
Rot. Bonds5

About 4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile

4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile (PubChem CID 100774919) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile
PubChem CID100774919
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile
SMILESCc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1CC(C)C
InChIInChI=1S/C19H25N3O/c1-12(2)11-22-16(10-20)9-17(21)19(22)23-18-8-15(13(3)4)7-6-14(18)5/h6-9,12-13H,11,21H2,1-5H3
InChIKeySFCFOVQXNSDXAW-UHFFFAOYSA-N
XLogP4.82
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-(2,5-dimethylphenoxy)-1-propylpyrrole-2-carbonitrile
CID 100774591
5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 63458751
5-amino-6-(2-methyl-5-propan-2-ylphenoxy)pyridine-3-carbonitrile
CID 103469664
2-methyl-4-(2-methyl-5-propan-2-ylphenoxy)aniline
CID 26190303
4-amino-5-(2-chlorophenoxy)-1-ethylpyrrole-2-carbonitrile
CID 100773756
4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
CID 100774114
1,2,3,4-tetramethyl-5-(2-methyl-5-propan-2-ylphenoxy)benzene
CID 71382787
4-amino-5-(2-chlorophenoxy)-1-propylpyrrole-2-carbonitrile
CID 100773761
4-amino-5-(2-methoxyphenoxy)-1-propan-2-ylpyrrole-2-carbonitrile
CID 100774221
2-(2-methyl-5-propan-2-ylphenoxy)pyrimidine-4-carbonitrile
CID 107545835
2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 114881626
4-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyridine-2-carbonitrile
CID 63885020

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile (CID 100774919) is 4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile is Cc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1CC(C)C.
What is the InChIKey of 4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile?
The InChIKey is SFCFOVQXNSDXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-12(2)11-22-16(10-20)9-17(21)19(22)23-18-8-15(13(3)4)7-6-14(18)5/h6-9,12-13H,11,21H2,1-5H3.
What are the key properties of 4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile?
4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile has a molecular weight of 311.43 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 100774919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).