3-(2-ethyl-5-methylpyrrol-1-yl)aniline

C13H16N2 — CID 91673055

IUPAC3-(2-ethyl-5-methylpyrrol-1-yl)aniline
SMILESCCc1ccc(C)n1-c1cccc(N)c1
InChIInChI=1S/C13H16N2/c1-3-12-8-7-10(2)15(12)13-6-4-5-11(14)9-13/h4-9H,3,14H2,1-2H3
InChIKeyXMIWREJJDGFRBB-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.93
Rot. Bonds2

About 3-(2-ethyl-5-methylpyrrol-1-yl)aniline

3-(2-ethyl-5-methylpyrrol-1-yl)aniline (PubChem CID 91673055) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-(2-ethyl-5-methylpyrrol-1-yl)aniline.

Molecular Properties

Compound Name3-(2-ethyl-5-methylpyrrol-1-yl)aniline
PubChem CID91673055
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3-(2-ethyl-5-methylpyrrol-1-yl)aniline
SMILESCCc1ccc(C)n1-c1cccc(N)c1
InChIInChI=1S/C13H16N2/c1-3-12-8-7-10(2)15(12)13-6-4-5-11(14)9-13/h4-9H,3,14H2,1-2H3
InChIKeyXMIWREJJDGFRBB-UHFFFAOYSA-N
XLogP2.93
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-methylpyrrol-1-yl)aniline?
The IUPAC name of 3-(2-ethyl-5-methylpyrrol-1-yl)aniline (CID 91673055) is 3-(2-ethyl-5-methylpyrrol-1-yl)aniline.
What is the SMILES notation for 3-(2-ethyl-5-methylpyrrol-1-yl)aniline?
The canonical SMILES for 3-(2-ethyl-5-methylpyrrol-1-yl)aniline is CCc1ccc(C)n1-c1cccc(N)c1.
What is the InChIKey of 3-(2-ethyl-5-methylpyrrol-1-yl)aniline?
The InChIKey is XMIWREJJDGFRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-3-12-8-7-10(2)15(12)13-6-4-5-11(14)9-13/h4-9H,3,14H2,1-2H3.
What are the key properties of 3-(2-ethyl-5-methylpyrrol-1-yl)aniline?
3-(2-ethyl-5-methylpyrrol-1-yl)aniline has a molecular weight of 200.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-methylpyrrol-1-yl)aniline is sourced from PubChem (CID 91673055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).