3-(3-Methylpyrrol-1-yl)aniline

C11H12N2 — CID 58945711

IUPAC3-(3-methylpyrrol-1-yl)aniline
SMILESCC1=CN(C=C1)C2=CC=CC(=C2)N
InChIInChI=1S/C11H12N2/c1-9-5-6-13(8-9)11-4-2-3-10(12)7-11/h2-8H,12H2,1H3
InChIKeyNDUBMPHYOINNEZ-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.00
Rot. Bonds1

About 3-(3-Methylpyrrol-1-yl)aniline

3-(3-Methylpyrrol-1-yl)aniline (PubChem CID 58945711) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-(3-methylpyrrol-1-yl)aniline.

Molecular Properties

Compound Name3-(3-Methylpyrrol-1-yl)aniline
PubChem CID58945711
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name3-(3-methylpyrrol-1-yl)aniline
SMILESCC1=CN(C=C1)C2=CC=CC(=C2)N
InChIInChI=1S/C11H12N2/c1-9-5-6-13(8-9)11-4-2-3-10(12)7-11/h2-8H,12H2,1H3
InChIKeyNDUBMPHYOINNEZ-UHFFFAOYSA-N
XLogP2.00
TPSA31.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity169

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3-Methylpyrrol-1-yl)aniline?
The IUPAC name of 3-(3-Methylpyrrol-1-yl)aniline (CID 58945711) is 3-(3-methylpyrrol-1-yl)aniline.
What is the SMILES notation for 3-(3-Methylpyrrol-1-yl)aniline?
The canonical SMILES for 3-(3-Methylpyrrol-1-yl)aniline is CC1=CN(C=C1)C2=CC=CC(=C2)N.
What is the InChIKey of 3-(3-Methylpyrrol-1-yl)aniline?
The InChIKey is NDUBMPHYOINNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-9-5-6-13(8-9)11-4-2-3-10(12)7-11/h2-8H,12H2,1H3.
What are the key properties of 3-(3-Methylpyrrol-1-yl)aniline?
3-(3-Methylpyrrol-1-yl)aniline has a molecular weight of 172.23 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-Methylpyrrol-1-yl)aniline is sourced from PubChem (CID 58945711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).