2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile

C12H19N3O — CID 4962017

IUPAC2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCCOCCCn1c(C)c(C)c(C#N)c1N
InChIInChI=1S/C12H19N3O/c1-4-16-7-5-6-15-10(3)9(2)11(8-13)12(15)14/h4-7,14H2,1-3H3
InChIKeyOWMASLMSKGJZHR-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.99
Rot. Bonds5

About 2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile

2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile (PubChem CID 4962017) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile
PubChem CID4962017
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCCOCCCn1c(C)c(C)c(C#N)c1N
InChIInChI=1S/C12H19N3O/c1-4-16-7-5-6-15-10(3)9(2)11(8-13)12(15)14/h4-7,14H2,1-3H3
InChIKeyOWMASLMSKGJZHR-UHFFFAOYSA-N
XLogP1.99
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile (CID 4962017) is 2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile is CCOCCCn1c(C)c(C)c(C#N)c1N.
What is the InChIKey of 2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is OWMASLMSKGJZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-16-7-5-6-15-10(3)9(2)11(8-13)12(15)14/h4-7,14H2,1-3H3.
What are the key properties of 2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile?
2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 221.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-ethoxypropyl)-4,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 4962017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).