4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C16H19N3O — CID 86818907

IUPAC4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN(CCO)c2ccccc2)cc(C#N)n1C
InChIInChI=1S/C16H19N3O/c1-13-14(10-16(11-17)18(13)2)12-19(8-9-20)15-6-4-3-5-7-15/h3-7,10,20H,8-9,12H2,1-2H3
InChIKeyFYSBKXXZGCBASC-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.20
Rot. Bonds5

About 4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 86818907) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID86818907
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN(CCO)c2ccccc2)cc(C#N)n1C
InChIInChI=1S/C16H19N3O/c1-13-14(10-16(11-17)18(13)2)12-19(8-9-20)15-6-4-3-5-7-15/h3-7,10,20H,8-9,12H2,1-2H3
InChIKeyFYSBKXXZGCBASC-UHFFFAOYSA-N
XLogP2.20
TPSA52.19 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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 86818907) is 4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN(CCO)c2ccccc2)cc(C#N)n1C.
What is the InChIKey of 4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is FYSBKXXZGCBASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-13-14(10-16(11-17)18(13)2)12-19(8-9-20)15-6-4-3-5-7-15/h3-7,10,20H,8-9,12H2,1-2H3.
What are the key properties of 4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 86818907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).