3-(2-methyl-3H-pyrrol-4-yl)aniline

C11H12N2 — CID 167552198

IUPAC3-(2-methyl-3H-pyrrol-4-yl)aniline
SMILESCC1=NC=C(c2cccc(N)c2)C1
InChIInChI=1S/C11H12N2/c1-8-5-10(7-13-8)9-3-2-4-11(12)6-9/h2-4,6-7H,5,12H2,1H3
InChIKeyYMOQZKIWXXYQNE-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.47
Rot. Bonds1

About 3-(2-methyl-3H-pyrrol-4-yl)aniline

3-(2-methyl-3H-pyrrol-4-yl)aniline (PubChem CID 167552198) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-(2-methyl-3H-pyrrol-4-yl)aniline.

Molecular Properties

Compound Name3-(2-methyl-3H-pyrrol-4-yl)aniline
PubChem CID167552198
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name3-(2-methyl-3H-pyrrol-4-yl)aniline
SMILESCC1=NC=C(c2cccc(N)c2)C1
InChIInChI=1S/C11H12N2/c1-8-5-10(7-13-8)9-3-2-4-11(12)6-9/h2-4,6-7H,5,12H2,1H3
InChIKeyYMOQZKIWXXYQNE-UHFFFAOYSA-N
XLogP2.47
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3H-pyrrol-4-yl)aniline?
The IUPAC name of 3-(2-methyl-3H-pyrrol-4-yl)aniline (CID 167552198) is 3-(2-methyl-3H-pyrrol-4-yl)aniline.
What is the SMILES notation for 3-(2-methyl-3H-pyrrol-4-yl)aniline?
The canonical SMILES for 3-(2-methyl-3H-pyrrol-4-yl)aniline is CC1=NC=C(c2cccc(N)c2)C1.
What is the InChIKey of 3-(2-methyl-3H-pyrrol-4-yl)aniline?
The InChIKey is YMOQZKIWXXYQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-8-5-10(7-13-8)9-3-2-4-11(12)6-9/h2-4,6-7H,5,12H2,1H3.
What are the key properties of 3-(2-methyl-3H-pyrrol-4-yl)aniline?
3-(2-methyl-3H-pyrrol-4-yl)aniline has a molecular weight of 172.23 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3H-pyrrol-4-yl)aniline is sourced from PubChem (CID 167552198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).