3-(3,4-dimethylphenyl)-1H-pyrrole;ethane

C16H25N — CID 154686407

IUPAC3-(3,4-dimethylphenyl)-1H-pyrrole;ethane
SMILESCC.CC.Cc1ccc(-c2cc[nH]c2)cc1C
InChIInChI=1S/C12H13N.2C2H6/c1-9-3-4-11(7-10(9)2)12-5-6-13-8-12;2*1-2/h3-8,13H,1-2H3;2*1-2H3
InChIKeyYFZHYYBBDVROBR-UHFFFAOYSA-N
MW231.38 g/mol
LogP5.35
Rot. Bonds1

About 3-(3,4-dimethylphenyl)-1H-pyrrole;ethane

3-(3,4-dimethylphenyl)-1H-pyrrole;ethane (PubChem CID 154686407) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1H-pyrrole;ethane.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1H-pyrrole;ethane
PubChem CID154686407
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name3-(3,4-dimethylphenyl)-1H-pyrrole;ethane
SMILESCC.CC.Cc1ccc(-c2cc[nH]c2)cc1C
InChIInChI=1S/C12H13N.2C2H6/c1-9-3-4-11(7-10(9)2)12-5-6-13-8-12;2*1-2/h3-8,13H,1-2H3;2*1-2H3
InChIKeyYFZHYYBBDVROBR-UHFFFAOYSA-N
XLogP5.35
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.38
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

5-(3,4-dimethylphenyl)-1H-pyridin-2-one
CID 90292651
1,2-dimethyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 20704293
4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene;2,3,6,7-tetramethylnaphthalene
CID 159618631
3-(4-propan-2-ylphenyl)-1H-pyrrole
CID 12665453
3-propan-2-yl-5-(1H-pyrrol-3-yl)-1H-indole
CID 175942491
4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
CID 117001505
3-(1-benzothiophen-5-yl)-1H-pyrrole
CID 67417716
(3,4-dimethylphenyl)-(1H-pyrrol-3-yl)methanol
CID 63749459
5-(3,4-dimethylphenyl)benzene-1,2,3-triol
CID 101299815
4-(3,4-dimethylphenyl)-2-ethyl-1-methylbenzene
CID 123136977
2-(3,4-dimethylphenyl)-1H-imidazole
CID 12622727
5-(3,4-dimethylphenyl)-3-methylbenzene-1,2-diol
CID 101299097

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1H-pyrrole;ethane?
The IUPAC name of 3-(3,4-dimethylphenyl)-1H-pyrrole;ethane (CID 154686407) is 3-(3,4-dimethylphenyl)-1H-pyrrole;ethane.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1H-pyrrole;ethane?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1H-pyrrole;ethane is CC.CC.Cc1ccc(-c2cc[nH]c2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1H-pyrrole;ethane?
The InChIKey is YFZHYYBBDVROBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.2C2H6/c1-9-3-4-11(7-10(9)2)12-5-6-13-8-12;2*1-2/h3-8,13H,1-2H3;2*1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1H-pyrrole;ethane?
3-(3,4-dimethylphenyl)-1H-pyrrole;ethane has a molecular weight of 231.38 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1H-pyrrole;ethane is sourced from PubChem (CID 154686407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).